PubChemLite - Chembl387301 (C33H29FN2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OCC5=CC=CC=C5C6=CC=CC=C6)F

InChI

InChI=1S/C33H29FN2O3/c34-29-20-26(39-21-24-11-7-8-14-27(24)22-9-3-1-4-10-22)16-17-28(29)32-35-30-19-23(33(37)38)15-18-31(30)36(32)25-12-5-2-6-13-25/h1,3-4,7-11,14-20,25H,2,5-6,12-13,21H2,(H,37,38)

InChIKey

SYHTXZXOPOUOID-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)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]+	521.22353	228.6
[M+Na]+	543.20547	233.4
[M-H]-	519.20897	239.1
[M+NH4]+	538.25007	231.9
[M+K]+	559.17941	224.6
[M+H-H2O]+	503.21351	213.6
[M+HCOO]-	565.21445	241.2
[M+CH3COO]-	579.23010	233.9
[M+Na-2H]-	541.19092	224.6
[M]+	520.21570	225.4
[M]-	520.21680	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22353

228.6

[M+Na]+

543.20547

233.4

[M-H]-

519.20897

239.1

[M+NH4]+

538.25007

231.9

[M+K]+

559.17941

224.6

[M+H-H2O]+

503.21351

213.6

[M+HCOO]-

565.21445

241.2

[M+CH3COO]-

579.23010

233.9

[M+Na-2H]-

541.19092

224.6

[M]+

520.21570

225.4

[M]-

520.21680

225.4

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

Chembl387301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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