CID 56937004

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

Structural Information

Molecular Formula
C46H86O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C46H86O6/c1-4-7-10-13-16-19-21-22-23-25-27-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-28-24-20-17-14-11-8-5-2/h21-22,43H,4-20,23-42H2,1-3H3/b22-21-/t43-/m1/s1
InChIKey
CPCAMPOSFADWFG-CHHOUSFJSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.64246 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.64974 289.0
[M+Na]+ 757.63168 294.1
[M-H]- 733.63518 275.3
[M+NH4]+ 752.67628 296.2
[M+K]+ 773.60562 299.2
[M+H-H2O]+ 717.63972 290.2
[M+HCOO]- 779.64066 288.0
[M+CH3COO]- 793.65631 290.1
[M+Na-2H]- 755.61713 270.5
[M]+ 734.64191 290.0
[M]- 734.64301 290.0
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.