CID 511182

L-phenylalanine, n-[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy](2,2,2-trichloroethoxy)phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C22H25Cl3N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C22H25Cl3N3O8P/c1-14-11-28(21(31)26-19(14)29)18-9-8-16(36-18)12-34-37(32,35-13-22(23,24)25)27-17(20(30)33-2)10-15-6-4-3-5-7-15/h3-9,11,16-18H,10,12-13H2,1-2H3,(H,27,32)(H,26,29,31)/t16-,17-,18+,37?/m0/s1
InChIKey
IBGAKRLKKSEFDE-HUBIEROJSA-N
Compound name
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.0445 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.05178 221.1
[M+Na]+ 618.03372 226.0
[M-H]- 594.03722 226.2
[M+NH4]+ 613.07832 223.0
[M+K]+ 634.00766 223.9
[M+H-H2O]+ 578.04176 211.0
[M+HCOO]- 640.04270 226.6
[M+CH3COO]- 654.05835 247.8
[M+Na-2H]- 616.01917 219.5
[M]+ 595.04395 230.7
[M]- 595.04505 230.7
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.