CID 6483605

L-phenylalanine, n-[[[(2r,4r)-4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-1,3-dioxolan-2-yl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C25H28N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OC4=CC=CC=C4
InChI
InChI=1S/C25H28N3O9P/c1-17-14-28(25(31)26-23(17)29)21-15-34-22(36-21)16-35-38(32,37-19-11-7-4-8-12-19)27-20(24(30)33-2)13-18-9-5-3-6-10-18/h3-12,14,20-22H,13,15-16H2,1-2H3,(H,27,32)(H,26,29,31)/t20-,21+,22+,38?/m0/s1
InChIKey
QZUFRZXBIHBWCX-GKYVXYGZSA-N
Compound name
methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.1563 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.16358 222.2
[M+Na]+ 568.14552 223.6
[M-H]- 544.14902 230.9
[M+NH4]+ 563.19012 220.9
[M+K]+ 584.11946 224.8
[M+H-H2O]+ 528.15356 208.2
[M+HCOO]- 590.15450 241.2
[M+CH3COO]- 604.17015 246.5
[M+Na-2H]- 566.13097 219.8
[M]+ 545.15575 226.5
[M]- 545.15685 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

literature stripe

Patent stripe

No patent data available for this compound.