CID 5496082

Ethyl (2s)-2-[[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]-4-methylsulfanyl-butanoate

Structural Information

Molecular Formula
C23H30N3O8PS
SMILES
CCOC(=O)[C@H](CCSC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3
InChI
InChI=1S/C23H30N3O8PS/c1-4-31-22(28)19(12-13-36-3)25-35(30,34-17-8-6-5-7-9-17)32-15-18-10-11-20(33-18)26-14-16(2)21(27)24-23(26)29/h5-11,14,18-20H,4,12-13,15H2,1-3H3,(H,25,30)(H,24,27,29)/t18-,19-,20+,35?/m0/s1
InChIKey
PRUWOQWEGBTGMJ-AARGZYGYSA-N
Compound name
ethyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1491 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.15638 220.8
[M+Na]+ 562.13832 223.1
[M-H]- 538.14182 225.9
[M+NH4]+ 557.18292 222.7
[M+K]+ 578.11226 221.9
[M+H-H2O]+ 522.14636 208.5
[M+HCOO]- 584.14730 237.8
[M+CH3COO]- 598.16295 244.1
[M+Na-2H]- 560.12377 216.7
[M]+ 539.14855 228.9
[M]- 539.14965 228.9
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.