CID 502208

2-{(6,6-dimethoxy-cyclohexa-2,4-dienyloxy)-[(2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethoxy]-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C22H30N3O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3C=CC=CC3(OC)OC
InChI
InChI=1S/C22H30N3O10P/c1-14-12-25(21(28)23-19(14)26)18-10-9-16(34-18)13-33-36(29,24-15(2)20(27)30-3)35-17-8-6-7-11-22(17,31-4)32-5/h6-12,15-18H,13H2,1-5H3,(H,24,29)(H,23,26,28)/t15?,16-,17?,18+,36?/m0/s1
InChIKey
UOBBUFWAXLRQJL-YJKMWJPTSA-N
Compound name
methyl 2-[[(6,6-dimethoxycyclohexa-2,4-dien-1-yl)oxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.1669 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.17418 212.2
[M+Na]+ 550.15612 215.5
[M-H]- 526.15962 217.9
[M+NH4]+ 545.20072 216.1
[M+K]+ 566.13006 217.9
[M+H-H2O]+ 510.16416 200.8
[M+HCOO]- 572.16510 232.6
[M+CH3COO]- 586.18075 244.0
[M+Na-2H]- 548.14157 211.4
[M]+ 527.16635 220.7
[M]- 527.16745 220.7
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.