CID 6483614

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

Structural Information

Molecular Formula
C20H26N3O10P
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)OC
InChI
InChI=1S/C20H26N3O10P/c1-12-9-23(20(26)21-18(12)24)16-10-30-17(32-16)11-31-34(27,22-13(2)19(25)29-4)33-15-7-5-14(28-3)6-8-15/h5-9,13,16-17H,10-11H2,1-4H3,(H,22,27)(H,21,24,26)/t13-,16+,17+,34?/m0/s1
InChIKey
SDKAJHFKVCGDSW-JWEARZALSA-N
Compound name
methyl (2S)-2-[[(4-methoxyphenoxy)-[[(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

499.1356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.14288 209.0
[M+Na]+ 522.12482 212.4
[M-H]- 498.12832 215.4
[M+NH4]+ 517.16942 210.6
[M+K]+ 538.09876 215.2
[M+H-H2O]+ 482.13286 196.9
[M+HCOO]- 544.13380 229.0
[M+CH3COO]- 558.14945 239.5
[M+Na-2H]- 520.11027 207.2
[M]+ 499.13505 216.8
[M]- 499.13615 216.8
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.