PubChemLite - Sorafenib metabolite m3 (C21H16ClF3N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=NC=C3)C(=O)NCO

InChI

InChI=1S/C21H16ClF3N4O4/c22-17-6-3-13(9-16(17)21(23,24)25)29-20(32)28-12-1-4-14(5-2-12)33-15-7-8-26-18(10-15)19(31)27-11-30/h1-10,30H,11H2,(H,27,31)(H2,28,29,32)

InChIKey

HCXYKSDRIWQAMU-UHFFFAOYSA-N

Compound name

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(hydroxymethyl)pyridine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	481.08848	205.3
[M+Na]+	503.07042	211.5
[M-H]-	479.07392	208.8
[M+NH4]+	498.11502	210.5
[M+K]+	519.04436	205.3
[M+H-H2O]+	463.07846	192.9
[M+HCOO]-	525.07940	218.8
[M+CH3COO]-	539.09505	237.5
[M+Na-2H]-	501.05587	207.6
[M]+	480.08065	204.2
[M]-	480.08175	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08848

205.3

[M+Na]+

503.07042

211.5

[M-H]-

479.07392

208.8

[M+NH4]+

498.11502

210.5

[M+K]+

519.04436

205.3

[M+H-H2O]+

463.07846

192.9

[M+HCOO]-

525.07940

218.8

[M+CH3COO]-

539.09505

237.5

[M+Na-2H]-

501.05587

207.6

[M]+

480.08065

204.2

[M]-

480.08175

204.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sorafenib metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe