CID 6483607

L-valine, 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
C21H28N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C(C)C)C(=O)OC)OC3=CC=CC=C3
InChI
InChI=1S/C21H28N3O9P/c1-13(2)18(20(26)29-4)23-34(28,33-15-8-6-5-7-9-15)31-12-17-30-11-16(32-17)24-10-14(3)19(25)22-21(24)27/h5-10,13,16-18H,11-12H2,1-4H3,(H,23,28)(H,22,25,27)/t16-,17-,18+,34?/m1/s1
InChIKey
TXBDVXXQJBNWEU-AAENUGCLSA-N
Compound name
methyl (2S)-3-methyl-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.1563 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.16358 211.6
[M+Na]+ 520.14552 213.8
[M-H]- 496.14902 217.6
[M+NH4]+ 515.19012 213.1
[M+K]+ 536.11946 216.1
[M+H-H2O]+ 480.15356 199.5
[M+HCOO]- 542.15450 230.2
[M+CH3COO]- 556.17015 239.5
[M+Na-2H]- 518.13097 208.4
[M]+ 497.15575 217.4
[M]- 497.15685 217.4
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.