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

1
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

patents stripe