PubChemLite - Chembl105448 (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=CC(=C(C=C4N3)F)F)(F)F

InChI

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

InChIKey

DHJSFQWAEHBTIR-UHFFFAOYSA-N

Compound name

2-[[2-[(5,6-difluoro-1H-benzimidazol-2-yl)-difluoromethyl]-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	214.3
[M+Na]+	552.06667	221.6
[M-H]-	528.07017	209.8
[M+NH4]+	547.11127	217.4
[M+K]+	568.04061	217.6
[M+H-H2O]+	512.07471	202.1
[M+HCOO]-	574.07565	225.6
[M+CH3COO]-	588.09130	240.2
[M+Na-2H]-	550.05212	211.7
[M]+	529.07690	213.3
[M]-	529.07800	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.08473

214.3

[M+Na]+

552.06667

221.6

[M-H]-

528.07017

209.8

[M+NH4]+

547.11127

217.4

[M+K]+

568.04061

217.6

[M+H-H2O]+

512.07471

202.1

[M+HCOO]-

574.07565

225.6

[M+CH3COO]-

588.09130

240.2

[M+Na-2H]-

550.05212

211.7

[M]+

529.07690

213.3

[M]-

529.07800

213.3

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

Chembl105448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe