PubChemLite - Chembl381401 (C27H27N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H27N5O3/c1-29(2)15-16-30-22-8-4-3-7-21(22)28-25(30)18-32-24-10-6-5-9-23(24)31(27(32)35)17-19-11-13-20(14-12-19)26(33)34/h3-14H,15-18H2,1-2H3,(H,33,34)

InChIKey

WSMJTQNEXVLTHD-UHFFFAOYSA-N

Compound name

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]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]+	470.21868	214.7
[M+Na]+	492.20062	224.1
[M-H]-	468.20412	223.2
[M+NH4]+	487.24522	222.4
[M+K]+	508.17456	217.2
[M+H-H2O]+	452.20866	203.2
[M+HCOO]-	514.20960	233.7
[M+CH3COO]-	528.22525	223.3
[M+Na-2H]-	490.18607	214.2
[M]+	469.21085	222.4
[M]-	469.21195	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21868

214.7

[M+Na]+

492.20062

224.1

[M-H]-

468.20412

223.2

[M+NH4]+

487.24522

222.4

[M+K]+

508.17456

217.2

[M+H-H2O]+

452.20866

203.2

[M+HCOO]-

514.20960

233.7

[M+CH3COO]-

528.22525

223.3

[M+Na-2H]-

490.18607

214.2

[M]+

469.21085

222.4

[M]-

469.21195

222.4

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

Chembl381401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe