Chembl380913 (C26H24N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CCCO)CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C26H24N4O4/c31-15-5-14-28-21-7-2-1-6-20(21)27-24(28)17-30-23-9-4-3-8-22(23)29(26(30)34)16-18-10-12-19(13-11-18)25(32)33/h1-4,6-13,31H,5,14-17H2,(H,32,33)

InChIKey

NSBXVRQFEZLQDE-UHFFFAOYSA-N

Compound name

4-[[3-[[1-(3-hydroxypropyl)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]+	457.187026	210.0
[M+Na]+	479.168968	220.0
[M-H]-	455.172474	216.0
[M+NH4]+	474.213573	217.2
[M+K]+	495.142908	212.0
[M+H-H2O]+	439.177010	199.2
[M+HCOO]-	501.177951	226.5
[M+CH3COO]-	515.193601	218.2
[M+Na-2H]-	477.154416	209.5
[M]+	456.17920142	216.4
[M]-	456.18029858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.187026

210.0

[M+Na]+

479.168968

220.0

[M-H]-

455.172474

216.0

[M+NH4]+

474.213573

217.2

[M+K]+

495.142908

212.0

[M+H-H2O]+

439.177010

199.2

[M+HCOO]-

501.177951

226.5

[M+CH3COO]-

515.193601

218.2

[M+Na-2H]-

477.154416

209.5

[M]+

456.17920142

216.4

[M]-

456.18029858

216.4

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

Chembl380913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe