CID 56937468

1-tridecanoyl-2-tetradecanoyl-3-(9z-heptadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C47H88O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C47H88O6/c1-4-7-10-13-16-19-22-23-24-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-25-20-17-14-11-8-5-2/h22-23,44H,4-21,24-43H2,1-3H3/b23-22-/t44-/m1/s1
InChIKey
BNHHNJCSMWFDJO-MWEXPPKQSA-N
Compound name
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.6581 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.66538 292.2
[M+Na]+ 771.64732 297.1
[M-H]- 747.65082 278.1
[M+NH4]+ 766.69192 299.3
[M+K]+ 787.62126 302.6
[M+H-H2O]+ 731.65536 293.3
[M+HCOO]- 793.65630 290.9
[M+CH3COO]- 807.67195 292.7
[M+Na-2H]- 769.63277 273.3
[M]+ 748.65755 293.3
[M]- 748.65865 293.3
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.