PubChemLite - Chembl419917 (C20H19ClN5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)Cl

InChI

InChI=1S/C20H19ClN5O6P/c1-26-16-6-10(19(27)25-15(20(28)29)9-33(30,31)32)2-4-13(16)24-18(26)8-17-22-12-5-3-11(21)7-14(12)23-17/h2-7,15H,8-9H2,1H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)

InChIKey

SSGASICGZBSISG-UHFFFAOYSA-N

Compound name

2-[[2-[(6-chloro-1H-benzimidazol-2-yl)methyl]-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]+	492.08342	206.5
[M+Na]+	514.06536	213.5
[M-H]-	490.06886	206.6
[M+NH4]+	509.10996	212.0
[M+K]+	530.03930	209.2
[M+H-H2O]+	474.07340	197.1
[M+HCOO]-	536.07434	219.3
[M+CH3COO]-	550.08999	231.5
[M+Na-2H]-	512.05081	204.6
[M]+	491.07559	211.9
[M]-	491.07669	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.08342

206.5

[M+Na]+

514.06536

213.5

[M-H]-

490.06886

206.6

[M+NH4]+

509.10996

212.0

[M+K]+

530.03930

209.2

[M+H-H2O]+

474.07340

197.1

[M+HCOO]-

536.07434

219.3

[M+CH3COO]-

550.08999

231.5

[M+Na-2H]-

512.05081

204.6

[M]+

491.07559

211.9

[M]-

491.07669

211.9

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

Chembl419917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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