CID 131757799

1-behenoyl-2-docosapentaenoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C65H118O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,34,36,41,44,63H,4-7,9-10,12-16,18-19,21-25,27-28,30-33,35,37-40,42-43,45-62H2,1-3H3/b11-8-,20-17-,29-26-,36-34-,44-41-/t63-/m1/s1
InChIKey
ITHUBGZTIJLQOH-CQOBMWGUSA-N
Compound name
[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecoxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

978.89795 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.90523 337.1
[M+Na]+ 1001.8872 340.9
[M-H]- 977.89067 316.7
[M+NH4]+ 996.93177 342.6
[M+K]+ 1017.8611 351.9
[M+H-H2O]+ 961.89521 335.9
[M+HCOO]- 1023.8962 334.3
[M+CH3COO]- 1037.9118 332.6
[M+Na-2H]- 999.87262 313.0
[M]+ 978.89740 338.5
[M]- 978.89850 338.5
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.