CID 131756401

1-stearoyl-2-docosapentaenoyl-3-behenoyl-glycerol

Structural Information

Molecular Formula
C65H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,33,35,41,44,62H,4-7,9-10,12-16,18-19,21-25,27-28,30-32,34,36-40,42-43,45-61H2,1-3H3/b11-8-,20-17-,29-26-,35-33-,44-41-/t62-/m0/s1
InChIKey
IZKVTERFBXVALR-OWAAZXRYSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

992.8772 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.88448 337.4
[M+Na]+ 1015.8664 341.9
[M-H]- 991.86992 320.1
[M+NH4]+ 1010.9110 345.8
[M+K]+ 1031.8404 352.8
[M+H-H2O]+ 975.87446 337.1
[M+HCOO]- 1037.8754 333.1
[M+CH3COO]- 1051.8911 333.2
[M+Na-2H]- 1013.8519 314.2
[M]+ 992.87665 339.6
[M]- 992.87775 339.6
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.