CID 475866

L-alanine, n-[(2-chlorophenoxy)[[5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phosphinyl]-, methyl ester

Structural Information

Molecular Formula
C20H23ClN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC=C3Cl
InChI
InChI=1S/C20H23ClN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-14(31-17)11-30-33(28,23-13(2)19(26)29-3)32-16-7-5-4-6-15(16)21/h4-10,13-14,17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,14-,17+,33?/m0/s1
InChIKey
KTAGXYUYBSTYKU-OXLJJGGYSA-N
Compound name
methyl (2S)-2-[[(2-chlorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

499.09113 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.09841 207.3
[M+Na]+ 522.08035 213.0
[M-H]- 498.08385 213.7
[M+NH4]+ 517.12495 211.7
[M+K]+ 538.05429 211.8
[M+H-H2O]+ 482.08839 195.8
[M+HCOO]- 544.08933 225.0
[M+CH3COO]- 558.10498 237.0
[M+Na-2H]- 520.06580 204.9
[M]+ 499.09058 215.5
[M]- 499.09168 215.5
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.