Fosclevudine alafenamide (C22H29FN3O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3)O)F

InChI

InChI=1S/C22H29FN3O9P/c1-12(2)33-21(29)14(4)25-36(31,35-15-8-6-5-7-9-15)32-11-16-18(27)17(23)20(34-16)26-10-13(3)19(28)24-22(26)30/h5-10,12,14,16-18,20,27H,11H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36-/m0/s1

InChIKey

FTMNZJASLMPPNW-MHFVGYLCSA-N

Compound name

propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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]+	530.169816	216.6
[M+Na]+	552.151758	219.3
[M-H]-	528.155264	219.8
[M+NH4]+	547.196363	217.8
[M+K]+	568.125698	219.9
[M+H-H2O]+	512.159800	204.1
[M+HCOO]-	574.160741	233.2
[M+CH3COO]-	588.176391	245.3
[M+Na-2H]-	550.137206	210.6
[M]+	529.16199142	220.2
[M]-	529.16308858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.169816

216.6

[M+Na]+

552.151758

219.3

[M-H]-

528.155264

219.8

[M+NH4]+

547.196363

217.8

[M+K]+

568.125698

219.9

[M+H-H2O]+

512.159800

204.1

[M+HCOO]-

574.160741

233.2

[M+CH3COO]-

588.176391

245.3

[M+Na-2H]-

550.137206

210.6

[M]+

529.16199142

220.2

[M]-

529.16308858

220.2

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

Fosclevudine alafenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe