CID 147565559

Fosclevudine alafenamide

Structural Information

Molecular Formula
C22H29FN3O9P
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

compound 2d structure
2
Annotation Hits

0
References

46
Patents

529.16254 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.16982 216.6
[M+Na]+ 552.15176 219.3
[M-H]- 528.15526 219.8
[M+NH4]+ 547.19636 217.8
[M+K]+ 568.12570 219.9
[M+H-H2O]+ 512.15980 204.1
[M+HCOO]- 574.16074 233.2
[M+CH3COO]- 588.17639 245.3
[M+Na-2H]- 550.13721 210.6
[M]+ 529.16199 220.2
[M]- 529.16309 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe