PubChemLite - Alamifovir (C19H20F6N5O5PS)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)N

InChI

InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)

InChIKey

VDBGPMJFHCJMOL-UHFFFAOYSA-N

Compound name

9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-methoxyphenyl)sulfanylpurin-2-amine

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]+	576.08998	204.8
[M+Na]+	598.07192	206.9
[M+NH4]+	593.11652	203.0
[M+K]+	614.04586	205.8
[M-H]-	574.07542	196.7
[M+Na-2H]-	596.05737	204.0
[M]+	575.08215	202.4
[M]-	575.08325	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.08998

204.8

[M+Na]+

598.07192

206.9

[M+NH4]+

593.11652

203.0

[M+K]+

614.04586

205.8

[M-H]-

574.07542

196.7

[M+Na-2H]-

596.05737

204.0

[M]+

575.08215

202.4

[M]-

575.08325

202.4

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

Alamifovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe