CID 171119069

4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl oleate

Structural Information

Molecular Formula
C38H66O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C
InChI
InChI=1S/C38H66O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h13-14,25,28-29H,6-12,15-24,26-27,30-33H2,1-5H3/b14-13-,34-25+,35-29+,36-28+
InChIKey
OMMQRFASBDXGII-VIMIHGKNSA-N
Compound name
[(4E,8E,12E)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.5012 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.50848 248.8
[M+Na]+ 593.49042 258.5
[M-H]- 569.49392 239.3
[M+NH4]+ 588.53502 256.0
[M+K]+ 609.46436 260.3
[M+H-H2O]+ 553.49846 251.0
[M+HCOO]- 615.49940 250.1
[M+CH3COO]- 629.51505 262.5
[M+Na-2H]- 591.47587 236.6
[M]+ 570.50065 249.0
[M]- 570.50175 249.0
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

No patent data available for this compound.