CID 9546557

Tg(22:3/22:5/22:6)[iso6]

Structural Information

Molecular Formula
C69H106O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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/C69H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,43,45-46,48,52,55,66H,4-6,8,11,13-15,22-24,31-33,40-42,44,47,49-51,53-54,56-65H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,48-45-,55-52-/t66-/m0/s1
InChIKey
BGEIXHAVXQVDDH-WXBPKHESSA-N
Compound name
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.799 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.8063 334.4
[M+Na]+ 1053.7882 343.6
[M-H]- 1029.7917 323.1
[M+NH4]+ 1048.8328 345.5
[M+K]+ 1069.7622 351.8
[M+H-H2O]+ 1013.7963 334.2
[M+HCOO]- 1075.7972 336.1
[M+CH3COO]- 1089.8129 334.5
[M+Na-2H]- 1051.7737 314.1
[M]+ 1030.7985 335.3
[M]- 1030.7995 335.3
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.