CID 131753947

1-myristoyl-2-stearidonoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C53H96O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C53H96O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,32,35,51H,4-7,9-10,12-16,18-19,21-24,26,28-31,33-34,36-50H2,1-3H3/b11-8-,20-17-,27-25-,35-32-/t51-/m1/s1
InChIKey
CPEWAOUMOIGNES-LGUKSBNYSA-N
Compound name
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

812.72577 Da
Monoisotopic Mass

20.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.73305 304.4
[M+Na]+ 835.71499 309.5
[M-H]- 811.71849 287.5
[M+NH4]+ 830.75959 309.7
[M+K]+ 851.68893 316.1
[M+H-H2O]+ 795.72303 304.2
[M+HCOO]- 857.72397 305.0
[M+CH3COO]- 871.73962 304.1
[M+Na-2H]- 833.70044 284.0
[M]+ 812.72522 304.8
[M]- 812.72632 304.8
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.