CID 471158

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

Structural Information

Molecular Formula
C30H30N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OCC3=CC4=CC=CC=C4C=C3)OC5=CC=CC=C5
InChI
InChI=1S/C30H30N3O8P/c1-20-17-33(30(36)31-28(20)34)27-15-14-26(40-27)19-39-42(37,41-25-10-4-3-5-11-25)32-21(2)29(35)38-18-22-12-13-23-8-6-7-9-24(23)16-22/h3-17,21,26-27H,18-19H2,1-2H3,(H,32,37)(H,31,34,36)/t21-,26-,27+,42?/m0/s1
InChIKey
NGCKGRBDXYMULN-VOTIMHFJSA-N
Compound name
naphthalen-2-ylmethyl (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

591.17706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.18434 234.9
[M+Na]+ 614.16628 236.6
[M-H]- 590.16978 243.8
[M+NH4]+ 609.21088 233.8
[M+K]+ 630.14022 235.5
[M+H-H2O]+ 574.17432 220.0
[M+HCOO]- 636.17526 253.4
[M+CH3COO]- 650.19091 256.8
[M+Na-2H]- 612.15173 232.4
[M]+ 591.17651 238.9
[M]- 591.17761 238.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.