CID 131801900

1-vaccenoyl-3-a-linolenoyl-sn-glycerol

Structural Information

Molecular Formula
C39H68O5
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40H,3-4,6,8-10,12,15,18,20-36H2,1-2H3/b7-5-,13-11-,16-14-,19-17-/t37-/m0/s1
InChIKey
XSXXAERQRSTKEZ-IPEYFSJXSA-N
Compound name
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.50665 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.51393 260.3
[M+Na]+ 639.49587 262.3
[M+NH4]+ 634.54047 260.8
[M+K]+ 655.46981 262.2
[M-H]- 615.49937 247.6
[M+Na-2H]- 637.48132 259.8
[M]+ 616.50610 257.3
[M]- 616.50720 257.3
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.