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+/t28-/m0/s1

InChIKey

CGBYTKOSZYQOPV-CCEZBSFNSA-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	201.4
[M+Na]+	436.05882	213.0
[M-H]-	412.06232	204.1
[M+NH4]+	431.10342	212.3
[M+K]+	452.03276	204.0
[M+H-H2O]+	396.06686	185.7
[M+HCOO]-	458.06780	218.2
[M+CH3COO]-	472.08345	231.7
[M+Na-2H]-	434.04427	198.3
[M]+	413.06905	200.1
[M]-	413.07015	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.07688

201.4

[M+Na]+

436.05882

213.0

[M-H]-

412.06232

204.1

[M+NH4]+

431.10342

212.3

[M+K]+

452.03276

204.0

[M+H-H2O]+

396.06686

185.7

[M+HCOO]-

458.06780

218.2

[M+CH3COO]-

472.08345

231.7

[M+Na-2H]-

434.04427

198.3

[M]+

413.06905

200.1

[M]-

413.07015

200.1

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