CID 9546177

Tg(20:4/20:5/22:3)[iso6]

Structural Information

Molecular Formula
C65H102O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-30,32,35-36,38-39,41,45,47-48,50,62H,4-8,10-11,13-15,22-24,31,33-34,37,40,42-44,46,49,51-61H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,48-45-,50-47-/t62-/m1/s1
InChIKey
JQPRFVOQMCYUJS-LHLUCSEASA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.76764 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.77492 326.4
[M+Na]+ 1001.7569 335.0
[M-H]- 977.76036 314.8
[M+NH4]+ 996.80146 336.9
[M+K]+ 1017.7308 342.6
[M+H-H2O]+ 961.76490 326.4
[M+HCOO]- 1023.7658 327.8
[M+CH3COO]- 1037.7815 326.7
[M+Na-2H]- 999.74231 306.4
[M]+ 978.76709 327.1
[M]- 978.76819 327.1
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.