CID 466664

1,2-diallyl 3-{[5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2,5-dihydrofuran-2-yl]methyl} 2-hydroxypropane-1,2,3-tricarboxylate

Structural Information

Molecular Formula
C22H26N2O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CC(CC(=O)OCC=C)(C(=O)OCC=C)O
InChI
InChI=1S/C22H26N2O10/c1-4-8-31-17(25)10-22(30,20(28)32-9-5-2)11-18(26)33-13-15-6-7-16(34-15)24-12-14(3)19(27)23-21(24)29/h4-7,12,15-16,30H,1-2,8-11,13H2,3H3,(H,23,27,29)/t15-,16+,22?/m0/s1
InChIKey
UZTQTCJOWHVQFA-OKFXBHNASA-N
Compound name
1-O-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] 2-O,3-O-bis(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.15875 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.16603 204.5
[M+Na]+ 501.14797 208.7
[M-H]- 477.15147 206.5
[M+NH4]+ 496.19257 207.9
[M+K]+ 517.12191 207.6
[M+H-H2O]+ 461.15601 196.3
[M+HCOO]- 523.15695 217.5
[M+CH3COO]- 537.17260 229.7
[M+Na-2H]- 499.13342 202.0
[M]+ 478.15820 211.9
[M]- 478.15930 211.9
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.