CID 131755702

1-palmitoyl-2-stearyl-3-erucoyl-glycerol

Structural Information

Molecular Formula
C59H114O5
SMILES
CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H114O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h25,27,57H,4-24,26,28-56H2,1-3H3/b27-25-/t57-/m0/s1
InChIKey
SXBWOXCOXHTAAM-QWQBRNDCSA-N
Compound name
[(2S)-3-hexadecanoyloxy-2-octadecoxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

902.86664 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.87392 332.0
[M+Na]+ 925.85586 330.6
[M+NH4]+ 920.90046 332.7
[M+K]+ 941.82980 334.9
[M-H]- 901.85936 310.2
[M+Na-2H]- 923.84131 323.9
[M]+ 902.86609 326.8
[M]- 902.86719 326.8
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.