CID 56936459

1,2-didodecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C49H82O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C49H82O6/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/h7,10,16,19,21-22,24-25,27-28,33,36,46H,4-6,8-9,11-15,17-18,20,23,26,29-32,34-35,37-45H2,1-3H3/b10-7-,19-16-,22-21-,25-24-,28-27-,36-33-/t46-/m1/s1
InChIKey
JEISDJMQVIBHOW-VUTKJQGQSA-N
Compound name
[(2R)-2,3-di(dodecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.61115 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.61843 289.0
[M+Na]+ 789.60037 296.6
[M-H]- 765.60387 278.3
[M+NH4]+ 784.64497 297.7
[M+K]+ 805.57431 300.6
[M+H-H2O]+ 749.60841 290.1
[M+HCOO]- 811.60935 291.2
[M+CH3COO]- 825.62500 292.4
[M+Na-2H]- 787.58582 271.8
[M]+ 766.61060 289.2
[M]- 766.61170 289.2
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.