CID 511210

(s)-1-{[(2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethoxy]-phenoxy-phosphoryl}-pyrrolidine-2-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C28H30N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N3CCC[C@H]3C(=O)OCC4=CC=CC=C4)OC5=CC=CC=C5
InChI
InChI=1S/C28H30N3O8P/c1-20-17-30(28(34)29-26(20)32)25-15-14-23(38-25)19-37-40(35,39-22-11-6-3-7-12-22)31-16-8-13-24(31)27(33)36-18-21-9-4-2-5-10-21/h2-7,9-12,14-15,17,23-25H,8,13,16,18-19H2,1H3,(H,29,32,34)/t23-,24-,25+,40?/m0/s1
InChIKey
QHIBVSRSKLRLRE-VGSOICMISA-N
Compound name
benzyl (2S)-1-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.17706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.18434 224.7
[M+Na]+ 590.16628 226.3
[M-H]- 566.16978 234.9
[M+NH4]+ 585.21088 224.3
[M+K]+ 606.14022 225.0
[M+H-H2O]+ 550.17432 210.6
[M+HCOO]- 612.17526 242.3
[M+CH3COO]- 626.19091 246.3
[M+Na-2H]- 588.15173 218.0
[M]+ 567.17651 226.5
[M]- 567.17761 226.5
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.