CID 56936980

1-dodecanoyl-2-tridecanoyl-3-(9z,12z,15z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C46H82O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H82O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h7,10,16,19,22-23,43H,4-6,8-9,11-15,17-18,20-21,24-42H2,1-3H3/b10-7-,19-16-,23-22-/t43-/m1/s1
InChIKey
YAKJGWBFDUPUPC-KOAGMGEWSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.61115 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.61843 284.9
[M+Na]+ 753.60037 291.2
[M-H]- 729.60387 272.9
[M+NH4]+ 748.64497 292.7
[M+K]+ 769.57431 295.4
[M+H-H2O]+ 713.60841 286.2
[M+HCOO]- 775.60935 285.7
[M+CH3COO]- 789.62500 287.8
[M+Na-2H]- 751.58582 267.4
[M]+ 730.61060 285.5
[M]- 730.61170 285.5
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.