CID 56936443

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

Structural Information

Molecular Formula
C45H78O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C45H78O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h7,10,16,19,21-22,24,27,42H,4-6,8-9,11-15,17-18,20,23,25-26,28-41H2,1-3H3/b10-7-,19-16-,22-21-,27-24-/t42-/m1/s1
InChIKey
OYAYLTJKQJNLBJ-QHEOWJMWSA-N
Compound name
[(2R)-2,3-di(dodecanoyloxy)propyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.57983 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.58711 279.9
[M+Na]+ 737.56905 286.9
[M-H]- 713.57255 269.0
[M+NH4]+ 732.61365 288.0
[M+K]+ 753.54299 290.2
[M+H-H2O]+ 697.57709 281.3
[M+HCOO]- 759.57803 281.8
[M+CH3COO]- 773.59368 284.0
[M+Na-2H]- 735.55450 263.3
[M]+ 714.57928 280.2
[M]- 714.58038 280.2
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.