CID 131801890

1-vaccenoyl-3-erucoyl-sn-glycerol

Structural Information

Molecular Formula
C43H80O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C43H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16-17,19,41,44H,3-13,15,18,20-40H2,1-2H3/b16-14-,19-17-/t41-/m1/s1
InChIKey
GXBCXBZATYJJNT-GMUXBFKVSA-N
Compound name
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.6006 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.60788 278.2
[M+Na]+ 699.58982 278.9
[M+NH4]+ 694.63442 278.6
[M+K]+ 715.56376 279.8
[M-H]- 675.59332 262.6
[M+Na-2H]- 697.57527 275.5
[M]+ 676.60005 274.4
[M]- 676.60115 274.4
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

No patent data available for this compound.