CID 56936455

1,2-didodecanoyl-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C49H90O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C49H90O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h16,19,21-22,46H,4-15,17-18,20,23-45H2,1-3H3/b19-16-,22-21-/t46-/m1/s1
InChIKey
YSIRRKPRSAWHFR-CVOGOFSUSA-N
Compound name
[(2R)-2,3-di(dodecanoyloxy)propyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.67377 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.68105 296.4
[M+Na]+ 797.66299 301.6
[M-H]- 773.66649 282.5
[M+NH4]+ 792.70759 303.9
[M+K]+ 813.63693 307.5
[M+H-H2O]+ 757.67103 297.4
[M+HCOO]- 819.67197 295.2
[M+CH3COO]- 833.68762 296.8
[M+Na-2H]- 795.64844 277.3
[M]+ 774.67322 297.4
[M]- 774.67432 297.4
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.