PubChemLite - Chembl104390 (C20H16F4N5O6P)

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(=C4F)F)F)F

InChI

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

InChIKey

FRWGPQGSPMCODZ-UHFFFAOYSA-N

Compound name

2-[[3-methyl-2-[(4,5,6,7-tetrafluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-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	215.0
[M+Na]+	552.06667	223.7
[M-H]-	528.07017	210.9
[M+NH4]+	547.11127	218.5
[M+K]+	568.04061	218.9
[M+H-H2O]+	512.07471	202.5
[M+HCOO]-	574.07565	227.8
[M+CH3COO]-	588.09130	242.6
[M+Na-2H]-	550.05212	209.2
[M]+	529.07690	215.4
[M]-	529.07800	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.08473

215.0

[M+Na]+

552.06667

223.7

[M-H]-

528.07017

210.9

[M+NH4]+

547.11127

218.5

[M+K]+

568.04061

218.9

[M+H-H2O]+

512.07471

202.5

[M+HCOO]-

574.07565

227.8

[M+CH3COO]-

588.09130

242.6

[M+Na-2H]-

550.05212

209.2

[M]+

529.07690

215.4

[M]-

529.07800

215.4

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

Chembl104390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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