PubChemLite - Chembl202834 (C29H28N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H28N4O5/c1-18(2)11-12-31-23-8-4-3-7-22(23)30-26(31)17-33-25-10-6-5-9-24(25)32(29(33)38)16-19-13-20(27(34)35)15-21(14-19)28(36)37/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,34,35)(H,36,37)

InChIKey

YCQDIRQHBYCKPY-UHFFFAOYSA-N

Compound name

5-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic 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]+	513.21328	224.2
[M+Na]+	535.19522	232.5
[M-H]-	511.19872	230.4
[M+NH4]+	530.23982	228.9
[M+K]+	551.16916	225.9
[M+H-H2O]+	495.20326	213.8
[M+HCOO]-	557.20420	237.9
[M+CH3COO]-	571.21985	231.0
[M+Na-2H]-	533.18067	219.9
[M]+	512.20545	231.5
[M]-	512.20655	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.21328

224.2

[M+Na]+

535.19522

232.5

[M-H]-

511.19872

230.4

[M+NH4]+

530.23982

228.9

[M+K]+

551.16916

225.9

[M+H-H2O]+

495.20326

213.8

[M+HCOO]-

557.20420

237.9

[M+CH3COO]-

571.21985

231.0

[M+Na-2H]-

533.18067

219.9

[M]+

512.20545

231.5

[M]-

512.20655

231.5

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

Chembl202834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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