CID 9546122

Tg(20:4/20:5/22:1)[iso6]

Structural Information

Molecular Formula
C65H106O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C65H106O6/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/h9,12,17-18,20-21,25-30,36,38-39,41,45,47-48,50,62H,4-8,10-11,13-16,19,22-24,31-35,37,40,42-44,46,49,51-61H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-38-,48-45-,50-47-/t62-/m1/s1
InChIKey
XNSLHJLCFORBDC-SWARZWLOSA-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] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

982.79895 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.80623 337.1
[M+Na]+ 1005.7882 339.2
[M+NH4]+ 1000.8328 339.1
[M+K]+ 1021.7621 343.6
[M-H]- 981.79167 322.8
[M+Na-2H]- 1003.7736 331.5
[M]+ 982.79840 335.0
[M]- 982.79950 335.0
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.