CID 56937230

1-dodecanoyl-2-(9z,12z-heptadecadienoyl)-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H88O6
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)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C54H88O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-24-22-20-17-14-11-8-5-2/h7,10,14,16-17,19,22-25,27-28,31-32,38,41,51H,4-6,8-9,11-13,15,18,20-21,26,29-30,33-37,39-40,42-50H2,1-3H3/b10-7-,17-14-,19-16-,24-22-,25-23-,28-27-,32-31-,41-38-/t51-/m1/s1
InChIKey
DKITVQJIGJIHJP-LOTGBSGWSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (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

832.6581 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.66538 301.0
[M+Na]+ 855.64732 309.0
[M-H]- 831.65082 290.1
[M+NH4]+ 850.69192 310.3
[M+K]+ 871.62126 314.0
[M+H-H2O]+ 815.65536 301.7
[M+HCOO]- 877.65630 303.0
[M+CH3COO]- 891.67195 303.2
[M+Na-2H]- 853.63277 282.9
[M]+ 832.65755 301.1
[M]- 832.65865 301.1
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.