CID 6483615

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

Structural Information

Molecular Formula
C20H23N4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H23N4O9P/c1-12-9-24(20(27)22-18(12)25)16-10-30-17(32-16)11-31-34(28,23-13(2)19(26)29-3)33-15-6-4-14(8-21)5-7-15/h4-7,9,13,16-17H,10-11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16+,17+,34?/m0/s1
InChIKey
IJVFQONBWCDTJR-JWEARZALSA-N
Compound name
methyl (2S)-2-[[(4-cyanophenoxy)-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.12027 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.12755 203.0
[M+Na]+ 517.10949 208.3
[M-H]- 493.11299 206.4
[M+NH4]+ 512.15409 203.9
[M+K]+ 533.08343 208.9
[M+H-H2O]+ 477.11753 184.1
[M+HCOO]- 539.11847 218.9
[M+CH3COO]- 553.13412 244.6
[M+Na-2H]- 515.09494 200.6
[M]+ 494.11972 202.7
[M]- 494.12082 202.7
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.