PubChemLite - 3-[2-[1-(1h-benzimidazol-2-yl)ethyl]-1-methyl-benzimidazol-5-yl]-3-oxo-2-(phosphonomethyl)propanoic acid (C21H21N4O6P)

Structural Information

Molecular Formula

SMILES

CC(C1=NC2=CC=CC=C2N1)C3=NC4=C(N3C)C=CC(=C4)C(=O)C(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C21H21N4O6P/c1-11(19-22-14-5-3-4-6-15(14)23-19)20-24-16-9-12(7-8-17(16)25(20)2)18(26)13(21(27)28)10-32(29,30)31/h3-9,11,13H,10H2,1-2H3,(H,22,23)(H,27,28)(H2,29,30,31)

InChIKey

HMTMOPFWVJSCKZ-UHFFFAOYSA-N

Compound name

3-[2-[1-(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]+	457.12715	204.5
[M+Na]+	479.10909	210.0
[M-H]-	455.11259	203.9
[M+NH4]+	474.15369	210.2
[M+K]+	495.08303	206.9
[M+H-H2O]+	439.11713	194.7
[M+HCOO]-	501.11807	219.3
[M+CH3COO]-	515.13372	225.8
[M+Na-2H]-	477.09454	200.7
[M]+	456.11932	207.6
[M]-	456.12042	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12715

204.5

[M+Na]+

479.10909

210.0

[M-H]-

455.11259

203.9

[M+NH4]+

474.15369

210.2

[M+K]+

495.08303

206.9

[M+H-H2O]+

439.11713

194.7

[M+HCOO]-

501.11807

219.3

[M+CH3COO]-

515.13372

225.8

[M+Na-2H]-

477.09454

200.7

[M]+

456.11932

207.6

[M]-

456.12042

207.6

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

3-[2-[1-(1h-benzimidazol-2-yl)ethyl]-1-methyl-benzimidazol-5-yl]-3-oxo-2-(phosphonomethyl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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