CID 9545596

Tg(18:2/20:5/22:0)[iso6]

Structural Information

Molecular Formula
C63H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/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/C63H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,34,36,39,45,48,60H,4-7,9-10,12-16,19,22-25,28,30-33,35,37-38,40-44,46-47,49-59H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,34-27-,39-36-,48-45-/t60-/m1/s1
InChIKey
MGOVQYPVPCJLGL-ICXUIISSSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

960.8146 Da
Monoisotopic Mass

23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.82188 336.0
[M+Na]+ 983.80382 337.0
[M+NH4]+ 978.84842 338.0
[M+K]+ 999.77776 341.5
[M-H]- 959.80732 320.0
[M+Na-2H]- 981.78927 329.8
[M]+ 960.81405 333.2
[M]- 960.81515 333.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.