PubChemLite - 2-[[2-(1h-benzimidazol-2-ylmethyl)-3-butyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid (C23H26N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C23H26N5O6P/c1-2-3-10-28-19-11-14(22(29)27-18(23(30)31)13-35(32,33)34)8-9-17(19)26-21(28)12-20-24-15-6-4-5-7-16(15)25-20/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,32,33,34)

InChIKey

IZCBTUNMFYPBPK-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-3-butylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic 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]+	500.16936	215.2
[M+Na]+	522.15130	219.0
[M-H]-	498.15480	214.2
[M+NH4]+	517.19590	219.0
[M+K]+	538.12524	215.4
[M+H-H2O]+	482.15934	204.4
[M+HCOO]-	544.16028	231.3
[M+CH3COO]-	558.17593	235.3
[M+Na-2H]-	520.13675	212.7
[M]+	499.16153	218.6
[M]-	499.16263	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.16936

215.2

[M+Na]+

522.15130

219.0

[M-H]-

498.15480

214.2

[M+NH4]+

517.19590

219.0

[M+K]+

538.12524

215.4

[M+H-H2O]+

482.15934

204.4

[M+HCOO]-

544.16028

231.3

[M+CH3COO]-

558.17593

235.3

[M+Na-2H]-

520.13675

212.7

[M]+

499.16153

218.6

[M]-

499.16263

218.6

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

2-[[2-(1h-benzimidazol-2-ylmethyl)-3-butyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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