CID 131759416

Tg(16:1(9z)/16:1(9z)/18:1(11z))

Structural Information

Molecular Formula
C53H96O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h19-24,50H,4-18,25-49H2,1-3H3/b22-19-,23-20-,24-21-/t50-/m0/s1
InChIKey
NSQPPAVFSXGRRL-NCMDLVPASA-N
Compound name
[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

828.7207 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.72798 311.9
[M+Na]+ 851.70992 312.0
[M+NH4]+ 846.75452 314.0
[M+K]+ 867.68386 315.1
[M-H]- 827.71342 295.9
[M+Na-2H]- 849.69537 307.0
[M]+ 828.72015 308.5
[M]- 828.72125 308.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.