PubChemLite - Chembl310787 (C29H26N6O8S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CC(=O)NS(=O)(=O)C3=CC=CC=C3C(=O)OC)C(=O)O)N=C1CC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C29H26N6O8S/c1-35-22-13-16(11-12-20(22)32-25(35)15-24-30-18-8-4-5-9-19(18)31-24)27(37)33-21(28(38)39)14-26(36)34-44(41,42)23-10-6-3-7-17(23)29(40)43-2/h3-13,21H,14-15H2,1-2H3,(H,30,31)(H,33,37)(H,34,36)(H,38,39)

InChIKey

MUBRTZUPIWFOTR-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic 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]+	619.16054	235.6
[M+Na]+	641.14248	239.2
[M-H]-	617.14598	241.8
[M+NH4]+	636.18708	235.1
[M+K]+	657.11642	236.9
[M+H-H2O]+	601.15052	228.0
[M+HCOO]-	663.15146	244.7
[M+CH3COO]-	677.16711	259.2
[M+Na-2H]-	639.12793	236.9
[M]+	618.15271	243.9
[M]-	618.15381	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.16054

235.6

[M+Na]+

641.14248

239.2

[M-H]-

617.14598

241.8

[M+NH4]+

636.18708

235.1

[M+K]+

657.11642

236.9

[M+H-H2O]+

601.15052

228.0

[M+HCOO]-

663.15146

244.7

[M+CH3COO]-

677.16711

259.2

[M+Na-2H]-

639.12793

236.9

[M]+

618.15271

243.9

[M]-

618.15381

243.9

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

Chembl310787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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