CID 131757842

1-behenoyl-2-stearyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C65H118O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C65H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,33,35,40,43,49,52,63H,4-15,17-18,20-24,26-27,29-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b19-16-,28-25-,35-33-,43-40-,52-49-/t63-/m1/s1
InChIKey
HXZAVFCTVQLAIW-WGTCUCJGSA-N
Compound name
[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

978.89795 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.90523 343.3
[M+Na]+ 1001.8872 343.1
[M+NH4]+ 996.93177 343.8
[M+K]+ 1017.8611 348.1
[M-H]- 977.89067 322.7
[M+Na-2H]- 999.87262 335.0
[M]+ 978.89740 338.9
[M]- 978.89850 338.9
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.