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

compound 2d structure
2
Annotation Hits

0
References

11
Patents

496.07614 Da
Monoisotopic Mass

3.0
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe