CID 44179881

Benzyl (2s)-2-[[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C29H28N3O8P
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=CC(=O)NC3=O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C29H28N3O8P/c1-20(28(34)37-18-21-8-3-2-4-9-21)31-41(36,40-25-13-7-11-22-10-5-6-12-24(22)25)38-19-23-14-15-27(39-23)32-17-16-26(33)30-29(32)35/h2-17,20,23,27H,18-19H2,1H3,(H,31,36)(H,30,33,35)/t20-,23-,27+,41?/m0/s1
InChIKey
RGPXBYXJQFCCNU-QBKKTMQTSA-N
Compound name
benzyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

577.1614 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.16868 229.3
[M+Na]+ 600.15062 230.7
[M-H]- 576.15412 237.9
[M+NH4]+ 595.19522 228.5
[M+K]+ 616.12456 229.5
[M+H-H2O]+ 560.15866 214.4
[M+HCOO]- 622.15960 248.2
[M+CH3COO]- 636.17525 252.6
[M+Na-2H]- 598.13607 227.9
[M]+ 577.16085 232.5
[M]- 577.16195 232.5
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.