PubChemLite - Toceranib (C22H25FN4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1C(=O)NCCN2CCCC2)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O

InChI

InChI=1S/C22H25FN4O2/c1-13-19(12-17-16-11-15(23)5-6-18(16)26-21(17)28)25-14(2)20(13)22(29)24-7-10-27-8-3-4-9-27/h5-6,11-12,25H,3-4,7-10H2,1-2H3,(H,24,29)(H,26,28)/b17-12-

InChIKey

SRSGVKWWVXWSJT-ATVHPVEESA-N

Compound name

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-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]+	397.20345	196.7
[M+Na]+	419.18539	202.8
[M-H]-	395.18889	200.8
[M+NH4]+	414.22999	208.8
[M+K]+	435.15933	195.3
[M+H-H2O]+	379.19343	187.9
[M+HCOO]-	441.19437	210.7
[M+CH3COO]-	455.21002	204.3
[M+Na-2H]-	417.17084	188.7
[M]+	396.19562	192.0
[M]-	396.19672	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20345

196.7

[M+Na]+

419.18539

202.8

[M-H]-

395.18889

200.8

[M+NH4]+

414.22999

208.8

[M+K]+

435.15933

195.3

[M+H-H2O]+

379.19343

187.9

[M+HCOO]-

441.19437

210.7

[M+CH3COO]-

455.21002

204.3

[M+Na-2H]-

417.17084

188.7

[M]+

396.19562

192.0

[M]-

396.19672

192.0

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

Toceranib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe