PubChemLite - 68391-20-8 (C31H18N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N2C=NC3=CC=CC=C32)C(=O)OC(=O)OC(=O)C4=CC=CC=C4C(=O)N5C=NC6=CC=CC=C65

InChI

InChI=1S/C31H18N4O7/c36-27(34-17-32-23-13-5-7-15-25(23)34)19-9-1-3-11-21(19)29(38)41-31(40)42-30(39)22-12-4-2-10-20(22)28(37)35-18-33-24-14-6-8-16-26(24)35/h1-18H

InChIKey

GTCSXHLKSPOFNI-UHFFFAOYSA-N

Compound name

[2-(benzimidazole-1-carbonyl)benzoyl]oxycarbonyl 2-(benzimidazole-1-carbonyl)benzoate

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]+	559.12483	225.0
[M+Na]+	581.10677	230.9
[M-H]-	557.11027	236.3
[M+NH4]+	576.15137	227.1
[M+K]+	597.08071	227.3
[M+H-H2O]+	541.11481	212.9
[M+HCOO]-	603.11575	240.5
[M+CH3COO]-	617.13140	231.7
[M+Na-2H]-	579.09222	223.5
[M]+	558.11700	231.7
[M]-	558.11810	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.12483

225.0

[M+Na]+

581.10677

230.9

[M-H]-

557.11027

236.3

[M+NH4]+

576.15137

227.1

[M+K]+

597.08071

227.3

[M+H-H2O]+

541.11481

212.9

[M+HCOO]-

603.11575

240.5

[M+CH3COO]-

617.13140

231.7

[M+Na-2H]-

579.09222

223.5

[M]+

558.11700

231.7

[M]-

558.11810

231.7

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

68391-20-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe