PubChemLite - Chembl381880 (C27H26N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CCCCO)CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C27H26N4O4/c32-16-6-5-15-29-22-8-2-1-7-21(22)28-25(29)18-31-24-10-4-3-9-23(24)30(27(31)35)17-19-11-13-20(14-12-19)26(33)34/h1-4,7-14,32H,5-6,15-18H2,(H,33,34)

InChIKey

NEDNUNSDKCQPFA-UHFFFAOYSA-N

Compound name

4-[[3-[[1-(4-hydroxybutyl)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]+	471.20268	214.2
[M+Na]+	493.18462	223.7
[M-H]-	469.18812	220.0
[M+NH4]+	488.22922	220.8
[M+K]+	509.15856	215.6
[M+H-H2O]+	453.19266	203.3
[M+HCOO]-	515.19360	230.4
[M+CH3COO]-	529.20925	222.0
[M+Na-2H]-	491.17007	213.2
[M]+	470.19485	220.9
[M]-	470.19595	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20268

214.2

[M+Na]+

493.18462

223.7

[M-H]-

469.18812

220.0

[M+NH4]+

488.22922

220.8

[M+K]+

509.15856

215.6

[M+H-H2O]+

453.19266

203.3

[M+HCOO]-

515.19360

230.4

[M+CH3COO]-

529.20925

222.0

[M+Na-2H]-

491.17007

213.2

[M]+

470.19485

220.9

[M]-

470.19595

220.9

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

Chembl381880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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