PubChemLite - Chembl383304 (C31H27FN4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OC(C5=CN=CC=C5)C6=CN=CC=C6)F

InChI

InChI=1S/C31H27FN4O3/c32-26-17-24(39-29(21-6-4-14-33-18-21)22-7-5-15-34-19-22)11-12-25(26)30-35-27-16-20(31(37)38)10-13-28(27)36(30)23-8-2-1-3-9-23/h4-7,10-19,23,29H,1-3,8-9H2,(H,37,38)

InChIKey

GUDDSFDGSKXACG-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(dipyridin-3-ylmethoxy)-2-fluorophenyl]benzimidazole-5-carboxylic acid

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]+	523.21398	224.6
[M+Na]+	545.19592	228.7
[M-H]-	521.19942	232.5
[M+NH4]+	540.24052	224.6
[M+K]+	561.16986	220.1
[M+H-H2O]+	505.20396	208.5
[M+HCOO]-	567.20490	234.1
[M+CH3COO]-	581.22055	228.8
[M+Na-2H]-	543.18137	221.8
[M]+	522.20615	220.8
[M]-	522.20725	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21398

224.6

[M+Na]+

545.19592

228.7

[M-H]-

521.19942

232.5

[M+NH4]+

540.24052

224.6

[M+K]+

561.16986

220.1

[M+H-H2O]+

505.20396

208.5

[M+HCOO]-

567.20490

234.1

[M+CH3COO]-

581.22055

228.8

[M+Na-2H]-

543.18137

221.8

[M]+

522.20615

220.8

[M]-

522.20725

220.8

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

Chembl383304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe