PubChemLite - Chembl323196 (C20H20N5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C20H20N5O6P/c1-25-16-8-11(19(26)24-15(20(27)28)10-32(29,30)31)6-7-14(16)23-18(25)9-17-21-12-4-2-3-5-13(12)22-17/h2-8,15H,9-10H2,1H3,(H,21,22)(H,24,26)(H,27,28)(H2,29,30,31)

InChIKey

UQQBDSFNEOSSDH-UHFFFAOYSA-N

Compound name

2-[[2-(1H-benzimidazol-2-ylmethyl)-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]+	458.12238	202.4
[M+Na]+	480.10432	207.7
[M-H]-	456.10782	201.9
[M+NH4]+	475.14892	207.9
[M+K]+	496.07826	204.5
[M+H-H2O]+	440.11236	192.2
[M+HCOO]-	502.11330	219.5
[M+CH3COO]-	516.12895	226.8
[M+Na-2H]-	478.08977	201.2
[M]+	457.11455	205.0
[M]-	457.11565	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12238

202.4

[M+Na]+

480.10432

207.7

[M-H]-

456.10782

201.9

[M+NH4]+

475.14892

207.9

[M+K]+

496.07826

204.5

[M+H-H2O]+

440.11236

192.2

[M+HCOO]-

502.11330

219.5

[M+CH3COO]-

516.12895

226.8

[M+Na-2H]-

478.08977

201.2

[M]+

457.11455

205.0

[M]-

457.11565

205.0

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

Chembl323196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe