PubChemLite - Chembl110719 (C17H20N5O6P)

Structural Information

Molecular Formula

SMILES

CC(C1=NC=CN1)C2=NC3=C(N2C)C=C(C=C3)C(=O)NC(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C17H20N5O6P/c1-9(14-18-5-6-19-14)15-20-11-4-3-10(7-13(11)22(15)2)16(23)21-12(17(24)25)8-29(26,27)28/h3-7,9,12H,8H2,1-2H3,(H,18,19)(H,21,23)(H,24,25)(H2,26,27,28)

InChIKey

DZDPTPFWBAEDHC-UHFFFAOYSA-N

Compound name

2-[[2-[1-(1H-imidazol-2-yl)ethyl]-3-methylbenzimidazole-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]+	422.12238	193.5
[M+Na]+	444.10432	197.3
[M-H]-	420.10782	191.6
[M+NH4]+	439.14892	199.5
[M+K]+	460.07826	195.5
[M+H-H2O]+	404.11236	183.5
[M+HCOO]-	466.11330	210.0
[M+CH3COO]-	480.12895	219.8
[M+Na-2H]-	442.08977	189.9
[M]+	421.11455	194.1
[M]-	421.11565	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.12238

193.5

[M+Na]+

444.10432

197.3

[M-H]-

420.10782

191.6

[M+NH4]+

439.14892

199.5

[M+K]+

460.07826

195.5

[M+H-H2O]+

404.11236

183.5

[M+HCOO]-

466.11330

210.0

[M+CH3COO]-

480.12895

219.8

[M+Na-2H]-

442.08977

189.9

[M]+

421.11455

194.1

[M]-

421.11565

194.1

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

Chembl110719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe