CID 9546205

Tg(17:2/22:4/22:6)[iso6]

Structural Information

Molecular Formula
C64H100O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C64H100O6/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/h7,10,15-20,24-29,32-35,39-40,42-43,48,51,61H,4-6,8-9,11-14,21-23,30-31,36-38,41,44-47,49-50,52-60H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,34-32-,35-33-,42-39-,43-40-,51-48-/t61-/m1/s1
InChIKey
XBKUBZNVHXGTDQ-CPHQCEJASA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.752 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.75928 323.7
[M+Na]+ 987.74122 332.5
[M-H]- 963.74472 312.5
[M+NH4]+ 982.78582 334.2
[M+K]+ 1003.7152 339.7
[M+H-H2O]+ 947.74926 323.8
[M+HCOO]- 1009.7502 325.5
[M+CH3COO]- 1023.7659 324.3
[M+Na-2H]- 985.72667 304.1
[M]+ 964.75145 324.2
[M]- 964.75255 324.2
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.