CID 86289322

1-palmityl-2-acetyl-3-stearoyl-sn-glycerol

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(=O)C
InChI
InChI=1S/C39H76O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h38H,4-36H2,1-3H3/t38-/m1/s1
InChIKey
FDYFIYWWDYCAEH-KXQOOQHDSA-N
Compound name
[(2R)-2-acetyloxy-3-hexadecoxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.576576 268.0
[M+Na]+ 647.558518 273.0
[M-H]- 623.562024 253.0
[M+NH4]+ 642.603123 272.1
[M+K]+ 663.532458 275.7
[M+H-H2O]+ 607.566560 268.9
[M+HCOO]- 669.567501 270.3
[M+CH3COO]- 683.583151 271.7
[M+Na-2H]- 645.543966 251.0
[M]+ 624.56875142 268.7
[M]- 624.56984858 268.7
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.