CID 131751255

Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate

Structural Information

Molecular Formula
C24H36O6
SMILES
CO/C(=C/C(=O)OC)/C(=O)C(CCCCCCC/C=C/C/C=C/CC=C)C(=O)OC
InChI
InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+
InChIKey
DSALQCDYXNDYHC-ZMEURTSISA-N
Compound name
dimethyl (E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trienyl]hex-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2512 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.258476 206.1
[M+Na]+ 443.240418 217.2
[M-H]- 419.243924 204.5
[M+NH4]+ 438.285023 216.4
[M+K]+ 459.214358 212.7
[M+H-H2O]+ 403.248460 210.5
[M+HCOO]- 465.249401 213.9
[M+CH3COO]- 479.265051 227.4
[M+Na-2H]- 441.225866 199.3
[M]+ 420.25065142 207.3
[M]- 420.25174858 207.3
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.