CID 56939488

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

Structural Information

Molecular Formula
C62H96O6
SMILES
CCCCC/C=C\CCCCCCCC(=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)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-34,37-38,40-41,46,49,59H,4-6,9,12-15,22-24,29-30,35-36,39,42-45,47-48,50-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,49-46-/t59-/m1/s1
InChIKey
BUGAMORLACKMIL-CEWZKEFBSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.7207 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.72798 318.3
[M+Na]+ 959.70992 327.4
[M-H]- 935.71342 307.8
[M+NH4]+ 954.75452 328.8
[M+K]+ 975.68386 333.8
[M+H-H2O]+ 919.71796 318.5
[M+HCOO]- 981.71890 320.8
[M+CH3COO]- 995.73455 319.3
[M+Na-2H]- 957.69537 299.3
[M]+ 936.72015 318.5
[M]- 936.72125 318.5
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.