CID 56936987

1-dodecanoyl-2-tridecanoyl-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C48H86O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H86O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-29-20-17-14-11-8-5-2/h16,19,22-23,25-26,45H,4-15,17-18,20-21,24,27-44H2,1-3H3/b19-16-,23-22-,26-25-/t45-/m1/s1
InChIKey
SBQLGPOUFADGHQ-CPTYILMLSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.64246 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.64974 291.3
[M+Na]+ 781.63168 297.3
[M-H]- 757.63518 278.5
[M+NH4]+ 776.67628 299.1
[M+K]+ 797.60562 302.2
[M+H-H2O]+ 741.63972 292.4
[M+HCOO]- 803.64066 291.3
[M+CH3COO]- 817.65631 293.1
[M+Na-2H]- 779.61713 273.0
[M]+ 758.64191 292.0
[M]- 758.64301 292.0
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.