CID 56937576

1-tridecanoyl-2-hexadecanoyl-3-(9z-hexadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C48H90O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h19,22,45H,4-18,20-21,23-44H2,1-3H3/b22-19-/t45-/m1/s1
InChIKey
YERNMQOCIGQCGR-IOXYYAPTSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.67377 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.68105 295.4
[M+Na]+ 785.66299 300.1
[M-H]- 761.66649 281.0
[M+NH4]+ 780.70759 302.5
[M+K]+ 801.63693 306.1
[M+H-H2O]+ 745.67103 296.3
[M+HCOO]- 807.67197 293.7
[M+CH3COO]- 821.68762 295.3
[M+Na-2H]- 783.64844 276.1
[M]+ 762.67322 296.5
[M]- 762.67432 296.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.