PubChemLite - Chembl205716 (C32H28FN3O3)

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=CC=CC=C5)C6=CN=CC=C6)F

InChI

InChI=1S/C32H28FN3O3/c33-27-19-25(39-30(21-8-3-1-4-9-21)23-10-7-17-34-20-23)14-15-26(27)31-35-28-18-22(32(37)38)13-16-29(28)36(31)24-11-5-2-6-12-24/h1,3-4,7-10,13-20,24,30H,2,5-6,11-12H2,(H,37,38)

InChIKey

UVAXHKJNONGESN-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]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]+	522.21878	225.6
[M+Na]+	544.20072	229.4
[M-H]-	520.20422	234.7
[M+NH4]+	539.24532	227.1
[M+K]+	560.17466	221.0
[M+H-H2O]+	504.20876	210.1
[M+HCOO]-	566.20970	236.2
[M+CH3COO]-	580.22535	230.2
[M+Na-2H]-	542.18617	222.2
[M]+	521.21095	221.6
[M]-	521.21205	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.21878

225.6

[M+Na]+

544.20072

229.4

[M-H]-

520.20422

234.7

[M+NH4]+

539.24532

227.1

[M+K]+

560.17466

221.0

[M+H-H2O]+

504.20876

210.1

[M+HCOO]-

566.20970

236.2

[M+CH3COO]-

580.22535

230.2

[M+Na-2H]-

542.18617

222.2

[M]+

521.21095

221.6

[M]-

521.21205

221.6

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

Chembl205716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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