CID 6436521

Cetyl linoleate

Structural Information

Molecular Formula
C34H64O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C34H64O2/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/h11,13,17,19H,3-10,12,14-16,18,20-33H2,1-2H3/b13-11-,19-17-
InChIKey
MJCPRFASSBVGQD-OHNCOSGTSA-N
Compound name
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

424
Patents

504.49063 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.49791 242.6
[M+Na]+ 527.47985 249.5
[M-H]- 503.48335 225.2
[M+NH4]+ 522.52445 241.6
[M+K]+ 543.45379 249.0
[M+H-H2O]+ 487.48789 242.4
[M+HCOO]- 549.48883 252.1
[M+CH3COO]- 563.50448 250.3
[M+Na-2H]- 525.46530 228.1
[M]+ 504.49008 243.2
[M]- 504.49118 243.2
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