CID 44145021

Einecs 302-494-6

Structural Information

Molecular Formula
C54H104O4
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H104O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h38,43,52H,4-37,39-42,44-51H2,1-3H3/b43-38-/t52-/m1/s1
InChIKey
YGASTKRBAMYASF-ANOOJLFQSA-N
Compound name
octadecyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.79346 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.80074 311.3
[M+Na]+ 839.78268 314.9
[M-H]- 815.78618 290.9
[M+NH4]+ 834.82728 314.9
[M+K]+ 855.75662 323.5
[M+H-H2O]+ 799.79072 310.7
[M+HCOO]- 861.79166 308.9
[M+CH3COO]- 875.80731 308.4
[M+Na-2H]- 837.76813 289.3
[M]+ 816.79291 312.0
[M]- 816.79401 312.0
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.