PubChemLite - Chembl177302 (C27H34N4O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)O

InChI

InChI=1S/C27H34N4O4/c1-30(2)16-6-15-28-25(32)18-35-22-12-9-19(10-13-22)26-29-23-17-20(27(33)34)11-14-24(23)31(26)21-7-4-3-5-8-21/h9-14,17,21H,3-8,15-16,18H2,1-2H3,(H,28,32)(H,33,34)

InChIKey

NRHKTSOFLCNEEH-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]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]+	479.26528	215.3
[M+Na]+	501.24722	216.9
[M-H]-	477.25072	222.2
[M+NH4]+	496.29182	221.3
[M+K]+	517.22116	212.8
[M+H-H2O]+	461.25526	203.6
[M+HCOO]-	523.25620	231.4
[M+CH3COO]-	537.27185	243.8
[M+Na-2H]-	499.23267	213.0
[M]+	478.25745	216.3
[M]-	478.25855	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.26528

215.3

[M+Na]+

501.24722

216.9

[M-H]-

477.25072

222.2

[M+NH4]+

496.29182

221.3

[M+K]+

517.22116

212.8

[M+H-H2O]+

461.25526

203.6

[M+HCOO]-

523.25620

231.4

[M+CH3COO]-

537.27185

243.8

[M+Na-2H]-

499.23267

213.0

[M]+

478.25745

216.3

[M]-

478.25855

216.3

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

Chembl177302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe