CID 6483611

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

Structural Information

Molecular Formula
C20H26N3O9P
SMILES
CC1=CC=C(C=C1)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2OC[C@@H](O2)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C20H26N3O9P/c1-12-5-7-15(8-6-12)32-33(27,22-14(3)19(25)28-4)30-11-17-29-10-16(31-17)23-9-13(2)18(24)21-20(23)26/h5-9,14,16-17H,10-11H2,1-4H3,(H,22,27)(H,21,24,26)/t14-,16+,17+,33?/m0/s1
InChIKey
KTLDUZVVYUIZDV-VNKVUJCCSA-N
Compound name
methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.14066 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.14794 208.2
[M+Na]+ 506.12988 212.1
[M-H]- 482.13338 214.6
[M+NH4]+ 501.17448 210.7
[M+K]+ 522.10382 213.9
[M+H-H2O]+ 466.13792 196.2
[M+HCOO]- 528.13886 228.1
[M+CH3COO]- 542.15451 237.1
[M+Na-2H]- 504.11533 205.8
[M]+ 483.14011 214.6
[M]- 483.14121 214.6
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.