CID 131760494

1-vaccenoyl-2-stearyl-3-eicsoatetraenoyl-glycerol

Structural Information

Molecular Formula
C59H106O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H106O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,16,19,21,24-25,28,32,35,57H,4-6,8-9,11-15,17-18,20,22-23,26-27,29-31,33-34,36-56H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,35-32-/t57-/m0/s1
InChIKey
GPOSJNIDYIXNIR-ADDDTKLBSA-N
Compound name
[(2S)-3-[(Z)-octadec-11-enoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

894.804 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.81128 320.2
[M+Na]+ 917.79322 324.9
[M-H]- 893.79672 301.9
[M+NH4]+ 912.83782 325.7
[M+K]+ 933.76716 333.5
[M+H-H2O]+ 877.80126 319.5
[M+HCOO]- 939.80220 319.5
[M+CH3COO]- 953.81785 318.1
[M+Na-2H]- 915.77867 298.1
[M]+ 894.80345 320.9
[M]- 894.80455 320.9
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.