CID 131760153

1-vaccenoyl-2-erucoyl-3-docosadienoyl-glycerol

Structural Information

Molecular Formula
C65H118O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-26,28-29,62H,4-15,17-18,20,22-23,27,30-61H2,1-3H3/b19-16-,24-21-,28-25-,29-26-/t62-/m0/s1
InChIKey
JSFUGIXHVBXNDX-OTWWDMOTSA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

994.8928 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.90008 347.0
[M+Na]+ 1017.8820 346.5
[M+NH4]+ 1012.9266 348.9
[M+K]+ 1033.8560 351.8
[M-H]- 993.88552 328.1
[M+Na-2H]- 1015.8675 339.0
[M]+ 994.89225 343.2
[M]- 994.89335 343.2
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.