CID 6483609

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

Structural Information

Molecular Formula
C22H30N3O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CO[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC(C)(C)C)OC3=CC=CC=C3
InChI
InChI=1S/C22H30N3O9P/c1-14-11-25(21(28)23-19(14)26)17-12-30-18(32-17)13-31-35(29,34-16-9-7-6-8-10-16)24-15(2)20(27)33-22(3,4)5/h6-11,15,17-18H,12-13H2,1-5H3,(H,24,29)(H,23,26,28)/t15-,17+,18+,35?/m0/s1
InChIKey
JRWPILVRZUAIBQ-VVUZAJSESA-N
Compound name
tert-butyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.17197 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.17925 216.1
[M+Na]+ 534.16119 218.5
[M-H]- 510.16469 222.2
[M+NH4]+ 529.20579 217.3
[M+K]+ 550.13513 220.8
[M+H-H2O]+ 494.16923 204.5
[M+HCOO]- 556.17017 233.8
[M+CH3COO]- 570.18582 241.3
[M+Na-2H]- 532.14664 215.4
[M]+ 511.17142 222.1
[M]- 511.17252 222.1
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.