CID 51036324

Cetyl linolenate

Structural Information

Molecular Formula
C34H62O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C34H62O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-33H2,1-2H3/b7-5-,13-11-,19-17-
InChIKey
SVUULQMAQXFENX-JTBMWNAQSA-N
Compound name
hexadecyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

502.47498 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.48226 240.4
[M+Na]+ 525.46420 247.9
[M-H]- 501.46770 223.8
[M+NH4]+ 520.50880 239.8
[M+K]+ 541.43814 246.9
[M+H-H2O]+ 485.47224 240.3
[M+HCOO]- 547.47318 250.8
[M+CH3COO]- 561.48883 249.0
[M+Na-2H]- 523.44965 226.4
[M]+ 502.47443 240.8
[M]- 502.47553 240.8
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