CID 131800768

1-stearoyl-3-behenoyl-sn-glycerol

Structural Information

Molecular Formula
C43H84O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-40-41(44)39-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41,44H,3-40H2,1-2H3/t41-/m1/s1
InChIKey
FCWGFTAUZVCLAK-VQJSHJPSSA-N
Compound name
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.6319 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.639176 280.2
[M+Na]+ 703.621118 283.5
[M-H]- 679.624624 263.3
[M+NH4]+ 698.665723 282.0
[M+K]+ 719.595058 287.9
[M+H-H2O]+ 663.629160 279.5
[M+HCOO]- 725.630101 279.3
[M+CH3COO]- 739.645751 280.1
[M+Na-2H]- 701.606566 260.8
[M]+ 680.63135142 279.6
[M]- 680.63244858 279.6
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.