CID 56936643

1-(9z-tetradecenoyl)-2,3-dioctadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C53H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,50H,4-14,16-17,19-49H2,1-3H3/b18-15-/t50-/m1/s1
InChIKey
BUBDIXSZFBSPDV-GBDWEMPCSA-N
Compound name
[(2S)-2-octadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

832.752 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.75928 315.7
[M+Na]+ 855.74122 314.9
[M+NH4]+ 850.78582 317.9
[M+K]+ 871.71516 318.3
[M-H]- 831.74472 298.2
[M+Na-2H]- 853.72667 310.0
[M]+ 832.75145 311.8
[M]- 832.75255 311.8
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.