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]+ 421.25848 206.1
[M+Na]+ 443.24042 217.2
[M-H]- 419.24392 204.5
[M+NH4]+ 438.28502 216.4
[M+K]+ 459.21436 212.7
[M+H-H2O]+ 403.24846 210.5
[M+HCOO]- 465.24940 213.9
[M+CH3COO]- 479.26505 227.4
[M+Na-2H]- 441.22587 199.3
[M]+ 420.25065 207.3
[M]- 420.25175 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.