PubChemLite - Regorafenib (C21H15ClF4N4O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F

InChI

InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

InChIKey

FNHKPVJBJVTLMP-UHFFFAOYSA-N

Compound name

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-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]+	483.08415	207.6
[M+Na]+	505.06609	215.6
[M-H]-	481.06959	211.4
[M+NH4]+	500.11069	213.7
[M+K]+	521.04003	208.8
[M+H-H2O]+	465.07413	194.3
[M+HCOO]-	527.07507	221.2
[M+CH3COO]-	541.09072	241.2
[M+Na-2H]-	503.05154	208.5
[M]+	482.07632	206.2
[M]-	482.07742	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.08415

207.6

[M+Na]+

505.06609

215.6

[M-H]-

481.06959

211.4

[M+NH4]+

500.11069

213.7

[M+K]+

521.04003

208.8

[M+H-H2O]+

465.07413

194.3

[M+HCOO]-

527.07507

221.2

[M+CH3COO]-

541.09072

241.2

[M+Na-2H]-

503.05154

208.5

[M]+

482.07632

206.2

[M]-

482.07742

206.2

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

Regorafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe