CID 131760066

1-vaccenoyl-2-vaccenoyl-3-eicosadienoyl-glycerol

Structural Information

Molecular Formula
C59H106O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C59H106O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,19-21,23-25,28,56H,4-15,17-18,22,26-27,29-55H2,1-3H3/b19-16-,23-20-,24-21-,28-25-/t56-/m0/s1
InChIKey
YYLWOHSMTQQTBX-LHSHQTBXSA-N
Compound name
[(2S)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

910.79895 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.80623 328.9
[M+Na]+ 933.78817 328.9
[M+NH4]+ 928.83277 330.9
[M+K]+ 949.76211 333.0
[M-H]- 909.79167 311.8
[M+Na-2H]- 931.77362 322.6
[M]+ 910.79840 325.4
[M]- 910.79950 325.4
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.