CID 9546288

Tg(17:2/22:6/22:6)[iso3]

Structural Information

Molecular Formula
C64H96O6
SMILES
CCCC/C=C\C/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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-29,32-35,39-40,42-43,48-49,51-52,61H,4-6,9,12-14,21-23,30-31,36-38,41,44-47,50,53-60H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,42-39-,43-40-,51-48-,52-49-/t61-/m1/s1
InChIKey
BUQSICXPXHSLNR-JSDHZUDFSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(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

960.7207 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.72798 321.4
[M+Na]+ 983.70992 331.4
[M-H]- 959.71342 311.9
[M+NH4]+ 978.75452 332.6
[M+K]+ 999.68386 337.6
[M+H-H2O]+ 943.71796 321.6
[M+HCOO]- 1005.7189 324.9
[M+CH3COO]- 1019.7346 322.3
[M+Na-2H]- 981.69537 302.7
[M]+ 960.72015 321.5
[M]- 960.72125 321.5
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.