PubChemLite - Chembl378157 (C27H23F3N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C27H23F3N2O3/c28-27(29,30)20-10-5-17(6-11-20)16-35-22-12-7-18(8-13-22)25-31-23-15-19(26(33)34)9-14-24(23)32(25)21-3-1-2-4-21/h5-15,21H,1-4,16H2,(H,33,34)

InChIKey

CARBPJFCDAHMQH-UHFFFAOYSA-N

Compound name

1-cyclopentyl-2-[4-[[4-(trifluoromethyl)phenyl]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]+	481.17336	213.2
[M+Na]+	503.15530	220.4
[M-H]-	479.15880	220.0
[M+NH4]+	498.19990	221.3
[M+K]+	519.12924	212.9
[M+H-H2O]+	463.16334	200.6
[M+HCOO]-	525.16428	226.1
[M+CH3COO]-	539.17993	220.4
[M+Na-2H]-	501.14075	209.3
[M]+	480.16553	211.0
[M]-	480.16663	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17336

213.2

[M+Na]+

503.15530

220.4

[M-H]-

479.15880

220.0

[M+NH4]+

498.19990

221.3

[M+K]+

519.12924

212.9

[M+H-H2O]+

463.16334

200.6

[M+HCOO]-

525.16428

226.1

[M+CH3COO]-

539.17993

220.4

[M+Na-2H]-

501.14075

209.3

[M]+

480.16553

211.0

[M]-

480.16663

211.0

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

Chembl378157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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