PubChemLite - Fosdevirine (C20H17ClN3O3P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(=O)(C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)OC)/C=C/C#N

InChI

InChI=1S/C20H17ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h3-6,8-11,24H,1-2H3,(H2,23,25)/b4-3+

InChIKey

CGBYTKOSZYQOPV-ONEGZZNKSA-N

Compound name

5-chloro-3-[[3-[(E)-2-cyanoethenyl]-5-methylphenyl]-methoxyphosphoryl]-1H-indole-2-carboxamide

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]+	414.07688	195.2
[M+Na]+	436.05882	206.9
[M+NH4]+	431.10342	197.1
[M+K]+	452.03276	199.1
[M-H]-	412.06232	189.5
[M+Na-2H]-	434.04427	196.7
[M]+	413.06905	194.5
[M]-	413.07015	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.07688

195.2

[M+Na]+

436.05882

206.9

[M+NH4]+

431.10342

197.1

[M+K]+

452.03276

199.1

[M-H]-

412.06232

189.5

[M+Na-2H]-

434.04427

196.7

[M]+

413.06905

194.5

[M]-

413.07015

194.5

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

Fosdevirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe