CID 5496080

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

Structural Information

Molecular Formula
C25H26N3O8P
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=CC=C4
InChI
InChI=1S/C25H26N3O8P/c1-18(24(30)33-16-19-8-4-2-5-9-19)27-37(32,36-20-10-6-3-7-11-20)34-17-21-12-13-23(35-21)28-15-14-22(29)26-25(28)31/h2-15,18,21,23H,16-17H2,1H3,(H,27,32)(H,26,29,31)/t18-,21-,23+,37?/m0/s1
InChIKey
QEJSMDRGLFYACM-FCWVYBFGSA-N
Compound name
benzyl (2S)-2-[[[(2S,5R)-5-(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

527.14575 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.15303 216.8
[M+Na]+ 550.13497 218.3
[M-H]- 526.13847 224.8
[M+NH4]+ 545.17957 217.3
[M+K]+ 566.10891 217.6
[M+H-H2O]+ 510.14301 202.4
[M+HCOO]- 572.14395 237.9
[M+CH3COO]- 586.15960 241.8
[M+Na-2H]- 548.12042 215.3
[M]+ 527.14520 220.0
[M]- 527.14630 220.0
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.