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	199.2
[M+Na]+	505.06609	207.0
[M+NH4]+	500.11069	201.1
[M+K]+	521.04003	202.3
[M-H]-	481.06959	198.2
[M+Na-2H]-	503.05154	204.1
[M]+	482.07632	199.7
[M]-	482.07742	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.08415

199.2

[M+Na]+

505.06609

207.0

[M+NH4]+

500.11069

201.1

[M+K]+

521.04003

202.3

[M-H]-

481.06959

198.2

[M+Na-2H]-

503.05154

204.1

[M]+

482.07632

199.7

[M]-

482.07742

199.7

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