CID 478855

2',3'-dideoxy-2',3'-didehydrothymidine-5'-(phenylmethoxy-alpha,alpha-diethylglycinyl) phosphate

Structural Information

Molecular Formula
C23H30N3O8P
SMILES
CCC(CC)(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C23H30N3O8P/c1-5-23(6-2,21(28)31-4)25-35(30,34-17-10-8-7-9-11-17)32-15-18-12-13-19(33-18)26-14-16(3)20(27)24-22(26)29/h7-14,18-19H,5-6,15H2,1-4H3,(H,25,30)(H,24,27,29)/t18-,19+,35?/m0/s1
InChIKey
QEYQSPOZTYYAMQ-DQGXGLLFSA-N
Compound name
methyl 2-ethyl-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.17706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.18434 216.8
[M+Na]+ 530.16628 219.9
[M-H]- 506.16978 222.2
[M+NH4]+ 525.21088 219.5
[M+K]+ 546.14022 219.6
[M+H-H2O]+ 490.17432 204.4
[M+HCOO]- 552.17526 237.1
[M+CH3COO]- 566.19091 240.5
[M+Na-2H]- 528.15173 216.4
[M]+ 507.17651 223.0
[M]- 507.17761 223.0
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.