CID 471150

2',3',-dideoxy-2',3'-didehydrothymidine-5'-(phenyl pentoxyalaninyl)phosphoramidate

Structural Information

Molecular Formula
C24H32N3O8P
SMILES
CCCCCOC(=O)[C@H](C)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C24H32N3O8P/c1-4-5-9-14-32-23(29)18(3)26-36(31,35-19-10-7-6-8-11-19)33-16-20-12-13-21(34-20)27-15-17(2)22(28)25-24(27)30/h6-8,10-13,15,18,20-21H,4-5,9,14,16H2,1-3H3,(H,26,31)(H,25,28,30)/t18-,20-,21+,36?/m0/s1
InChIKey
RIYUIUNKMCLGDL-ILFNQTRTSA-N
Compound name
pentyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.1927 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.19998 220.6
[M+Na]+ 544.18192 222.7
[M-H]- 520.18542 225.6
[M+NH4]+ 539.22652 222.5
[M+K]+ 560.15586 222.1
[M+H-H2O]+ 504.18996 207.4
[M+HCOO]- 566.19090 241.2
[M+CH3COO]- 580.20655 243.8
[M+Na-2H]- 542.16737 216.9
[M]+ 521.19215 227.1
[M]- 521.19325 227.1
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.