CID 56936488

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

Structural Information

Molecular Formula
C59H90O6
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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-32,35-38,43-44,46-47,56H,4-6,9,12-15,18,21-22,27-28,33-34,39-42,45,48-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,46-43-,47-44-/t56-/m1/s1
InChIKey
YQGHYEDVSIBOCV-KDGOAIPRSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-dodecanoyloxypropyl] (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

894.67377 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.68105 310.0
[M+Na]+ 917.66299 319.6
[M-H]- 893.66649 300.6
[M+NH4]+ 912.70759 320.6
[M+K]+ 933.63693 324.8
[M+H-H2O]+ 877.67103 310.5
[M+HCOO]- 939.67197 313.6
[M+CH3COO]- 953.68762 311.8
[M+Na-2H]- 915.64844 292.0
[M]+ 894.67322 309.8
[M]- 894.67432 309.8
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.