Objectives Raudra rasa is an ayurvedic medicine explicitly prescribed for the treatment of arbuda (cancer), whereas hiraka bhasma has the potential to promote cancer healing properties. Together, these two medicines provide multifunction benefits. This paper analyses the functional groups of Raudra rasa modified with hiraka bhasma and compares it with the classically prepared raudra rasa . To identify the functional group, organic ligands, and active compounds present in samples of raudra rasa (CRR) and modified raudra rasa with hiraka bhasma (MRR) contributing to cancer alleviation by using Fourier transform infrared spectroscopy (FTIR) & LC-MS analysis. Methods Classical raudra rasa (CRR), its ingredients, shadguna kajjali (SK); decoction of Piper betel Linn. (PBD); Amaranthus spinosus Linn. (ASD); Boerhaavia diffusa Linn. (BDD); Piper longum Linn. (PLD); cow urine (GM), & similarly modified raudra rasa (MRR), its ingredients, hiraka bhasma (HB); shadguna rasasindura (SHR); water-soluble extract of Piper betel Linn. (PBE); Amaranthus spinosus Linn. (ASE); Boerhaavia diffusa Linn. (BDE); cow urine ark (GA); Piper Longum Linn. (PLE) were subjected to FTIR and LC-MS analysis. Results Among all 15 samples studied, maximum numbers of peaks (21) were seen in MRR indicating a greater number of functional groups. Further, in MRR, a maximum peak in the double bond region is suggestive of its higher stability compared to CRR. Both the compound is preliminarily a mixture of the number of functional groups like; fluoro, methyl, amino, hydroxy, nitro, methylamino, carbonyl, and iodo groups, having known anti-proliferative activities. By the FT-IR analysis, the biologically active compounds in aqueous and methanol extract of CRR & MRR were identified that have anti-cancerous compounds. In the present study, a total of 40 major compounds like alkaloids, amino acid, carboxylic acid, Flavonoids, Nucleoside, Nucleotide, phenylpropanoid, Sphingosine, stilbenoid, sugar, phosphate, terpenoids, vitamin from aqueous & methanol extract of CRR & MRR were identified by LC-MS. Conclusions This research paper highlights the presence of different functional groups and bioactive compounds known to have anti-cancer activities. Thus, this review suggests future recommendations for the design and development of improved anticancer drugs with higher efficacy.