CID 9543710

1-hexadecanoyl-2-eicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
InChIKey
RZKCYEISOFRALJ-QNGWXLTQSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

624.5693 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.576576 266.9
[M+Na]+ 647.558518 270.9
[M-H]- 623.562024 251.5
[M+NH4]+ 642.603123 268.7
[M+K]+ 663.532458 273.7
[M+H-H2O]+ 607.566560 266.6
[M+HCOO]- 669.567501 267.5
[M+CH3COO]- 683.583151 269.3
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 266.3
[M]- 624.56984858 266.3
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

patents stripe