CID 5274239

1-[(e)-4,5-dihydroxypent-2-enyl]-5-[2-(4-pentylphenyl)ethynyl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCCCCC1=CC=C(C=C1)C#CC2=CN(C(=O)NC2=O)C/C=C/C(CO)O
InChI
InChI=1S/C22H26N2O4/c1-2-3-4-6-17-8-10-18(11-9-17)12-13-19-15-24(22(28)23-21(19)27)14-5-7-20(26)16-25/h5,7-11,15,20,25-26H,2-4,6,14,16H2,1H3,(H,23,27,28)/b7-5+
InChIKey
YCELGNSERGWRTO-FNORWQNLSA-N
Compound name
1-[(E)-4,5-dihydroxypent-2-enyl]-5-[2-(4-pentylphenyl)ethynyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.18927 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 194.2
[M+Na]+ 405.17849 202.0
[M-H]- 381.18199 191.5
[M+NH4]+ 400.22309 199.9
[M+K]+ 421.15243 193.5
[M+H-H2O]+ 365.18653 178.7
[M+HCOO]- 427.18747 203.5
[M+CH3COO]- 441.20312 217.1
[M+Na-2H]- 403.16394 191.5
[M]+ 382.18872 188.9
[M]- 382.18982 188.9
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.