CID 56937695

Tg(13:0/17:2(9z,12z)/22:6(4z,7z,10z,13z,16z,19z))[iso6]

Structural Information

Molecular Formula
C55H90O6
SMILES
CCCCCCCCCCCCC(=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/C55H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h7,10,14,16-17,19,23-26,28-29,32-33,39,42,52H,4-6,8-9,11-13,15,18,20-22,27,30-31,34-38,40-41,43-51H2,1-3H3/b10-7-,17-14-,19-16-,25-23-,26-24-,29-28-,33-32-,42-39-/t52-/m1/s1
InChIKey
FWABLWGTXPENFB-WLHIZYDGSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (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

846.67377 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.68105 303.9
[M+Na]+ 869.66299 311.8
[M-H]- 845.66649 292.7
[M+NH4]+ 864.70759 313.2
[M+K]+ 885.63693 317.2
[M+H-H2O]+ 829.67103 304.6
[M+HCOO]- 891.67197 305.6
[M+CH3COO]- 905.68762 305.8
[M+Na-2H]- 867.64844 285.5
[M]+ 846.67322 304.2
[M]- 846.67432 304.2
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.