CID 6441609

39874-62-9

Structural Information

Molecular Formula
C59H108O7
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)CO
InChI
InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+
InChIKey
WOMIGYWYSKWGFG-UCTUUELPSA-N
Compound name
[2-(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxy-2-[[(E)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

298
Patents

928.8095 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.81678 325.5
[M+Na]+ 951.79872 325.2
[M+NH4]+ 946.84332 327.4
[M+K]+ 967.77266 328.7
[M-H]- 927.80222 308.0
[M+Na-2H]- 949.78417 319.2
[M]+ 928.80895 321.8
[M]- 928.81005 321.8
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