CID 488456

3'-fluoro-3'-deoxythymidine, 5'-phosphoric acid, 2,2,2-trichloro-ethyl) ester, methyl-valyl amidate

Structural Information

Molecular Formula
C18H26Cl3FN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OCC(Cl)(Cl)Cl)F
InChI
InChI=1S/C18H26Cl3FN3O8P/c1-9(2)14(16(27)30-4)24-34(29,32-8-18(19,20)21)31-7-12-11(22)5-13(33-12)25-6-10(3)15(26)23-17(25)28/h6,9,11-14H,5,7-8H2,1-4H3,(H,24,29)(H,23,26,28)/t11-,12+,13+,14-,34?/m0/s1
InChIKey
WUBZKMYXKOPVEY-HJNGDFDDSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.0507 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.05798 210.0
[M+Na]+ 590.03992 215.4
[M-H]- 566.04342 211.2
[M+NH4]+ 585.08452 213.9
[M+K]+ 606.01386 213.9
[M+H-H2O]+ 550.04796 202.0
[M+HCOO]- 612.04890 212.8
[M+CH3COO]- 626.06455 245.4
[M+Na-2H]- 588.02537 206.1
[M]+ 567.05015 218.3
[M]- 567.05125 218.3
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

No patent data available for this compound.