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

20
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.