PubChemLite - Selonsertib (C24H24FN7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N2C=C(N=C2)C3CC3)C(=O)NC4=CC=CC(=N4)C5=NN=CN5C(C)C)F

InChI

InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

InChIKey

YIDDLAAKOYYGJG-UHFFFAOYSA-N

Compound name

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-yl]benzamide

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]+	446.20992	211.7
[M+Na]+	468.19186	222.5
[M-H]-	444.19536	220.5
[M+NH4]+	463.23646	211.6
[M+K]+	484.16580	212.3
[M+H-H2O]+	428.19990	199.5
[M+HCOO]-	490.20084	229.2
[M+CH3COO]-	504.21649	219.0
[M+Na-2H]-	466.17731	207.5
[M]+	445.20209	215.7
[M]-	445.20319	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.20992

211.7

[M+Na]+

468.19186

222.5

[M-H]-

444.19536

220.5

[M+NH4]+

463.23646

211.6

[M+K]+

484.16580

212.3

[M+H-H2O]+

428.19990

199.5

[M+HCOO]-

490.20084

229.2

[M+CH3COO]-

504.21649

219.0

[M+Na-2H]-

466.17731

207.5

[M]+

445.20209

215.7

[M]-

445.20319

215.7

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

Selonsertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe