PubChemLite - Chembl107579 (C20H16F4N5O6P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CP(=O)(O)O)C(=O)O)N=C1C(C3=NC4=C(N3)C(=C(C=C4F)F)F)F

InChI

InChI=1S/C20H16F4N5O6P/c1-29-12-4-7(19(30)26-11(20(31)32)6-36(33,34)35)2-3-10(12)25-18(29)14(24)17-27-15-9(22)5-8(21)13(23)16(15)28-17/h2-5,11,14H,6H2,1H3,(H,26,30)(H,27,28)(H,31,32)(H2,33,34,35)

InChIKey

CVOFRTRGRUZDMM-UHFFFAOYSA-N

Compound name

2-[[2-[fluoro-(4,6,7-trifluoro-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]+	530.08473	212.9
[M+Na]+	552.06667	220.4
[M-H]-	528.07017	208.5
[M+NH4]+	547.11127	216.0
[M+K]+	568.04061	216.3
[M+H-H2O]+	512.07471	200.4
[M+HCOO]-	574.07565	224.8
[M+CH3COO]-	588.09130	242.1
[M+Na-2H]-	550.05212	206.9
[M]+	529.07690	212.4
[M]-	529.07800	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.08473

212.9

[M+Na]+

552.06667

220.4

[M-H]-

528.07017

208.5

[M+NH4]+

547.11127

216.0

[M+K]+

568.04061

216.3

[M+H-H2O]+

512.07471

200.4

[M+HCOO]-

574.07565

224.8

[M+CH3COO]-

588.09130

242.1

[M+Na-2H]-

550.05212

206.9

[M]+

529.07690

212.4

[M]-

529.07800

212.4

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

Chembl107579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe