CID 5481205

2',3',-dideoxy-2',3'-didehydrothymidine-5'-(phenyl t-butyloxyalaninyl)phosphoramidate

Structural Information

Molecular Formula
C23H30N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)OC3=CC=CC=C3
InChI
InChI=1S/C23H30N3O8P/c1-15-13-26(22(29)24-20(15)27)19-12-11-18(32-19)14-31-35(30,34-17-9-7-6-8-10-17)25-16(2)21(28)33-23(3,4)5/h6-13,16,18-19H,14H2,1-5H3,(H,25,30)(H,24,27,29)/t16-,18-,19+,35?/m0/s1
InChIKey
QIBKQTXHBSUGPL-AVHXVXPTSA-N
Compound name
tert-butyl (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

507.17706 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.18434 216.1
[M+Na]+ 530.16628 219.0
[M-H]- 506.16978 221.7
[M+NH4]+ 525.21088 218.9
[M+K]+ 546.14022 219.5
[M+H-H2O]+ 490.17432 204.1
[M+HCOO]- 552.17526 235.5
[M+CH3COO]- 566.19091 240.8
[M+Na-2H]- 528.15173 214.8
[M]+ 507.17651 221.8
[M]- 507.17761 221.8
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.