CID 466667

Diallyl 2-hydroxy-2-[2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methylamino]-2-oxo-ethyl]butanedioate

Structural Information

Molecular Formula
C22H27N3O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CNC(=O)CC(CC(=O)OCC=C)(C(=O)OCC=C)O
InChI
InChI=1S/C22H27N3O9/c1-4-8-32-18(27)11-22(31,20(29)33-9-5-2)10-16(26)23-12-15-6-7-17(34-15)25-13-14(3)19(28)24-21(25)30/h4-7,13,15,17,31H,1-2,8-12H2,3H3,(H,23,26)(H,24,28,30)/t15-,17+,22?/m0/s1
InChIKey
YLVMQBPSTIXROC-DHVIMCKQSA-N
Compound name
bis(prop-2-enyl) 2-hydroxy-2-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methylamino]-2-oxoethyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.17474 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.18202 207.5
[M+Na]+ 500.16396 210.9
[M-H]- 476.16746 209.4
[M+NH4]+ 495.20856 210.6
[M+K]+ 516.13790 209.1
[M+H-H2O]+ 460.17200 198.9
[M+HCOO]- 522.17294 221.2
[M+CH3COO]- 536.18859 233.0
[M+Na-2H]- 498.14941 205.2
[M]+ 477.17419 212.6
[M]- 477.17529 212.6
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.