CID 56937056

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

Structural Information

Molecular Formula
C51H84O6
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\CCCC
InChI
InChI=1S/C51H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h7,10,14,16-17,19,22-23,25-26,28,30,35,38,48H,4-6,8-9,11-13,15,18,20-21,24,27,29,31-34,36-37,39-47H2,1-3H3/b10-7-,17-14-,19-16-,23-22-,26-25-,30-28-,38-35-/t48-/m1/s1
InChIKey
JRYHKYFSOZCEPH-ZCUKGCHOSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(Z)-tetradec-9-enoyl]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

792.6268 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.63408 293.5
[M+Na]+ 815.61602 301.4
[M-H]- 791.61952 282.9
[M+NH4]+ 810.66062 302.6
[M+K]+ 831.58996 305.7
[M+H-H2O]+ 775.62406 294.5
[M+HCOO]- 837.62500 295.8
[M+CH3COO]- 851.64065 296.5
[M+Na-2H]- 813.60147 276.1
[M]+ 792.62625 293.6
[M]- 792.62735 293.6
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.