CID 10152292
Sorafenib metabolite m-1
Structural Information
- Molecular Formula
- C21H16ClF3N4O5
- SMILES
- C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=[N+](C=C3)[O-])C(=O)NCO
- InChI
- InChI=1S/C21H16ClF3N4O5/c22-17-6-3-13(9-16(17)21(23,24)25)28-20(32)27-12-1-4-14(5-2-12)34-15-7-8-29(33)18(10-15)19(31)26-11-30/h1-10,30H,11H2,(H,26,31)(H2,27,28,32)
- InChIKey
- NRLACVMAPMZTFC-UHFFFAOYSA-N
- Compound name
- 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(hydroxymethyl)-1-oxidopyridin-1-ium-2-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 497.08342 | 206.0 |
[M+Na]+ | 519.06536 | 210.8 |
[M-H]- | 495.06886 | 208.0 |
[M+NH4]+ | 514.10996 | 209.3 |
[M+K]+ | 535.03930 | 200.0 |
[M+H-H2O]+ | 479.07340 | 198.4 |
[M+HCOO]- | 541.07434 | 218.3 |
[M+CH3COO]- | 555.08999 | 229.5 |
[M+Na-2H]- | 517.05081 | 210.2 |
[M]+ | 496.07559 | 202.5 |
[M]- | 496.07669 | 202.5 |
Literature stripe
No literature data available for this compound.