PubChemLite - Bibs 39 (C32H36N4O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)NC(=O)NC5CCCCC5

InChI

InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)

InChIKey

OLQFKFSAJNUOPT-UHFFFAOYSA-N

Compound name

2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic 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]+	525.28603	227.6
[M+Na]+	547.26797	229.1
[M-H]-	523.27147	236.1
[M+NH4]+	542.31257	230.8
[M+K]+	563.24191	221.8
[M+H-H2O]+	507.27601	214.8
[M+HCOO]-	569.27695	242.3
[M+CH3COO]-	583.29260	232.2
[M+Na-2H]-	545.25342	225.0
[M]+	524.27820	225.2
[M]-	524.27930	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.28603

227.6

[M+Na]+

547.26797

229.1

[M-H]-

523.27147

236.1

[M+NH4]+

542.31257

230.8

[M+K]+

563.24191

221.8

[M+H-H2O]+

507.27601

214.8

[M+HCOO]-

569.27695

242.3

[M+CH3COO]-

583.29260

232.2

[M+Na-2H]-

545.25342

225.0

[M]+

524.27820

225.2

[M]-

524.27930

225.2

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

Bibs 39

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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