CID 15956781

Schembl27553706

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCCC5=CC=CC=C5

InChI

InChI=1S/C28H28N2O3/c31-28(32)22-13-16-26-25(19-22)29-27(30(26)23-9-5-2-6-10-23)21-11-14-24(15-12-21)33-18-17-20-7-3-1-4-8-20/h1,3-4,7-8,11-16,19,23H,2,5-6,9-10,17-18H2,(H,31,32)

InChIKey

CWJGBEQQJJYUFU-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(2-phenylethoxy)phenyl]benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 440.21 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

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]+	441.21728	208.0
[M+Na]+	463.19922	212.3
[M-H]-	439.20272	216.7
[M+NH4]+	458.24382	215.0
[M+K]+	479.17316	204.9
[M+H-H2O]+	423.20726	195.5
[M+HCOO]-	485.20820	222.7
[M+CH3COO]-	499.22385	214.9
[M+Na-2H]-	461.18467	206.7
[M]+	440.20945	206.2
[M]-	440.21055	206.2

Literature stripe

Patent stripe