CID 131759942

1-vaccenoyl-2-stearoyl-3-nervonoyl-glycerol

Structural Information

Molecular Formula
C63H118O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h20,23,25,28,60H,4-19,21-22,24,26-27,29-59H2,1-3H3/b23-20-,28-25-/t60-/m0/s1
InChIKey
ZKVCIPCWALLPQC-JFTSYQGJSA-N
Compound name
[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

970.8928 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.90008 344.3
[M+Na]+ 993.88202 343.0
[M+NH4]+ 988.92662 346.2
[M+K]+ 1009.8560 348.3
[M-H]- 969.88552 324.5
[M+Na-2H]- 991.86747 336.1
[M]+ 970.89225 340.0
[M]- 970.89335 340.0
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.