CID 56935966

Linolenyl arachidate

Structural Information

Molecular Formula
C38H70O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H70O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3/b8-6-,14-12-,20-18-
InChIKey
OJSVZTJAFMEUHD-HLMRNWPHSA-N
Compound name
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

558.5376 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.54488 254.2
[M+Na]+ 581.52682 261.1
[M-H]- 557.53032 236.2
[M+NH4]+ 576.57142 253.5
[M+K]+ 597.50076 261.7
[M+H-H2O]+ 541.53486 253.7
[M+HCOO]- 603.53580 263.1
[M+CH3COO]- 617.55145 260.4
[M+Na-2H]- 579.51227 238.6
[M]+ 558.53705 254.3
[M]- 558.53815 254.3
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