CID 6483612

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

Structural Information

Molecular Formula
C22H30N3O9P
SMILES
CCCC1=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/C22H30N3O9P/c1-5-6-16-7-9-17(10-8-16)34-35(29,24-15(3)21(27)30-4)32-13-19-31-12-18(33-19)25-11-14(2)20(26)23-22(25)28/h7-11,15,18-19H,5-6,12-13H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,18+,19+,35?/m0/s1
InChIKey
SYVKAAYVUVFZNQ-YXTZWBJDSA-N
Compound name
methyl (2S)-2-[[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-(4-propylphenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.17197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.17925 217.3
[M+Na]+ 534.16119 220.1
[M-H]- 510.16469 223.3
[M+NH4]+ 529.20579 218.5
[M+K]+ 550.13513 221.7
[M+H-H2O]+ 494.16923 204.9
[M+HCOO]- 556.17017 236.4
[M+CH3COO]- 570.18582 242.8
[M+Na-2H]- 532.14664 213.9
[M]+ 511.17142 224.3
[M]- 511.17252 224.3
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.