CID 56936029

4-methyl-3-heptyl linoleate

Structural Information

Molecular Formula
C26H48O2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChI
InChI=1S/C26H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h11-12,14-15,24-25H,5-10,13,16-23H2,1-4H3/b12-11-,15-14-
InChIKey
MYBYIJWCTLITRC-HDXUUTQWSA-N
Compound name
4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.36542 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.37270 213.0
[M+Na]+ 415.35464 212.4
[M-H]- 391.35814 209.9
[M+NH4]+ 410.39924 215.2
[M+K]+ 431.32858 207.5
[M+H-H2O]+ 375.36268 205.3
[M+HCOO]- 437.36362 220.7
[M+CH3COO]- 451.37927 228.6
[M+Na-2H]- 413.34009 205.7
[M]+ 392.36487 220.5
[M]- 392.36597 220.5
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.