CID 488457

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

Structural Information

Molecular Formula
C16H22Cl3FN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OCC(Cl)(Cl)Cl)F
InChI
InChI=1S/C16H22Cl3FN3O8P/c1-8-5-23(15(26)21-13(8)24)12-4-10(20)11(31-12)6-29-32(27,30-7-16(17,18)19)22-9(2)14(25)28-3/h5,9-12H,4,6-7H2,1-3H3,(H,22,27)(H,21,24,26)/t9-,10-,11+,12+,32?/m0/s1
InChIKey
ZIQIHXGMEKFHJI-OEVMRYRGSA-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.0194 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.02668 203.3
[M+Na]+ 562.00862 209.8
[M-H]- 538.01212 204.5
[M+NH4]+ 557.05322 208.2
[M+K]+ 577.98256 208.0
[M+H-H2O]+ 522.01666 195.1
[M+HCOO]- 584.01760 207.5
[M+CH3COO]- 598.03325 239.1
[M+Na-2H]- 559.99407 200.9
[M]+ 539.01885 211.2
[M]- 539.01995 211.2
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

No patent data available for this compound.