CID 131759983

1-vaccenoyl-2-behenoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C67H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h21,24-25,28,64H,4-20,22-23,26-27,29-63H2,1-3H3/b24-21-,28-25-/t64-/m0/s1
InChIKey
RXECKSCBLCHQQO-SDZVRZGUSA-N
Compound name
[(2R)-2-docosanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1026.9554 Da
Monoisotopic Mass

28.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.9627 355.9
[M+Na]+ 1049.9446 354.2
[M+NH4]+ 1044.9892 357.7
[M+K]+ 1065.9186 360.2
[M-H]- 1025.9481 334.8
[M+Na-2H]- 1047.9301 346.5
[M]+ 1026.9549 351.3
[M]- 1026.9559 351.3
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.