PubChemLite - Chembl106588 (C22H22N5O7P)

Structural Information

Molecular Formula

SMILES

CC(C1=NC2=C(N1)C=C(C=C2)C(=O)N)C3=NC4=C(N3C)C=CC(=C4)C(=O)C(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C22H22N5O7P/c1-10(20-24-14-5-3-12(19(23)29)8-15(14)25-20)21-26-16-7-11(4-6-17(16)27(21)2)18(28)13(22(30)31)9-35(32,33)34/h3-8,10,13H,9H2,1-2H3,(H2,23,29)(H,24,25)(H,30,31)(H2,32,33,34)

InChIKey

MXDHXCGIJTWSKJ-UHFFFAOYSA-N

Compound name

3-[2-[1-(6-carbamoyl-1H-benzimidazol-2-yl)ethyl]-1-methylbenzimidazol-5-yl]-3-oxo-2-(phosphonomethyl)propanoic 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]+	500.13295	211.5
[M+Na]+	522.11489	215.6
[M-H]-	498.11839	210.9
[M+NH4]+	517.15949	214.8
[M+K]+	538.08883	213.9
[M+H-H2O]+	482.12293	202.0
[M+HCOO]-	544.12387	225.6
[M+CH3COO]-	558.13952	237.8
[M+Na-2H]-	520.10034	206.5
[M]+	499.12512	213.8
[M]-	499.12622	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.13295

211.5

[M+Na]+

522.11489

215.6

[M-H]-

498.11839

210.9

[M+NH4]+

517.15949

214.8

[M+K]+

538.08883

213.9

[M+H-H2O]+

482.12293

202.0

[M+HCOO]-

544.12387

225.6

[M+CH3COO]-

558.13952

237.8

[M+Na-2H]-

520.10034

206.5

[M]+

499.12512

213.8

[M]-

499.12622

213.8

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

Chembl106588

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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