CID 166097936

Schembl25249848

Structural Information

Molecular Formula
C35H66O2
SMILES
CCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C35H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-34H2,1-2H3/b13-11-,19-17-
InChIKey
FFONZGYSNGMVFC-OHNCOSGTSA-N
Compound name
heptadecyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

518.5063 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.51358 246.1
[M+Na]+ 541.49552 252.8
[M-H]- 517.49902 228.3
[M+NH4]+ 536.54012 245.1
[M+K]+ 557.46946 252.7
[M+H-H2O]+ 501.50356 245.8
[M+HCOO]- 563.50450 255.3
[M+CH3COO]- 577.52015 253.2
[M+Na-2H]- 539.48097 231.2
[M]+ 518.50575 246.6
[M]- 518.50685 246.6
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

patents stripe