CID 56937532

1-tridecanoyl-2-pentadecanoyl-3-(6z,9z,12z,15z-octadecatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C49H86O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H86O6/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,28,30,46H,4-6,8-9,11-15,17-18,20-23,26-27,29,31-45H2,1-3H3/b10-7-,19-16-,25-24-,30-28-/t46-/m1/s1
InChIKey
SSAHCPTWCWJQSM-GPYGOKJWSA-N
Compound name
[(2R)-2-pentadecanoyloxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.64246 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.64974 292.5
[M+Na]+ 793.63168 298.9
[M-H]- 769.63518 280.2
[M+NH4]+ 788.67628 300.6
[M+K]+ 809.60562 303.8
[M+H-H2O]+ 753.63972 293.5
[M+HCOO]- 815.64066 293.0
[M+CH3COO]- 829.65631 294.6
[M+Na-2H]- 791.61713 274.4
[M]+ 770.64191 293.1
[M]- 770.64301 293.1
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.