CID 134747710

Chebi:194142

Structural Information

Molecular Formula
C36H66O4
SMILES
CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H66O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,34H,3-10,13,16-33H2,1-2H3,(H,37,38)/b12-11-,15-14-
InChIKey
LRKBHXWTBBPDIN-HDXUUTQWSA-N
Compound name
9-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

562.4961 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.50338 248.9
[M+Na]+ 585.48532 255.1
[M-H]- 561.48882 235.6
[M+NH4]+ 580.52992 250.7
[M+K]+ 601.45926 255.9
[M+H-H2O]+ 545.49336 249.0
[M+HCOO]- 607.49430 252.3
[M+CH3COO]- 621.50995 257.5
[M+Na-2H]- 583.47077 233.9
[M]+ 562.49555 248.0
[M]- 562.49665 248.0
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