CID 56936981

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

Structural Information

Molecular Formula
C46H80O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H80O6/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/h7,10,16,19,22-23,25,28,43H,4-6,8-9,11-15,17-18,20-21,24,26-27,29-42H2,1-3H3/b10-7-,19-16-,23-22-,28-25-/t43-/m1/s1
InChIKey
ZGGFXAULMUKSGT-KISCDLBPSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-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

728.5955 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.60278 283.1
[M+Na]+ 751.58472 290.0
[M-H]- 727.58822 271.9
[M+NH4]+ 746.62932 291.2
[M+K]+ 767.55866 293.7
[M+H-H2O]+ 711.59276 284.4
[M+HCOO]- 773.59370 284.6
[M+CH3COO]- 787.60935 286.7
[M+Na-2H]- 749.57017 266.1
[M]+ 728.59495 283.5
[M]- 728.59605 283.5
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.