PubChemLite - Chembl381927 (C33H29FN2O3)

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=CC=CC=C6)F

InChI

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

InChIKey

CECGPGIRCUPABU-UHFFFAOYSA-N

Compound name

2-(4-benzhydryloxy-2-fluorophenyl)-1-cyclohexylbenzimidazole-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	226.7
[M+Na]+	543.20547	230.1
[M-H]-	519.20897	236.8
[M+NH4]+	538.25007	229.6
[M+K]+	559.17941	221.9
[M+H-H2O]+	503.21351	211.8
[M+HCOO]-	565.21445	238.3
[M+CH3COO]-	579.23010	231.6
[M+Na-2H]-	541.19092	222.5
[M]+	520.21570	222.5
[M]-	520.21680	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22353

226.7

[M+Na]+

543.20547

230.1

[M-H]-

519.20897

236.8

[M+NH4]+

538.25007

229.6

[M+K]+

559.17941

221.9

[M+H-H2O]+

503.21351

211.8

[M+HCOO]-

565.21445

238.3

[M+CH3COO]-

579.23010

231.6

[M+Na-2H]-

541.19092

222.5

[M]+

520.21570

222.5

[M]-

520.21680

222.5

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

Chembl381927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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