CID 9832822

Schembl29365242

Structural Information

Molecular Formula
C61H92O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,40-45,58H,4-6,9,12-15,22-24,30-31,37-39,46-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,43-40-,44-41-,45-42-
InChIKey
OCRXKZCCPSTFDV-SNSLWMJJSA-N
Compound name
[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

920.6894 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.69668 314.4
[M+Na]+ 943.67862 324.3
[M-H]- 919.68212 305.1
[M+NH4]+ 938.72322 325.3
[M+K]+ 959.65256 329.8
[M+H-H2O]+ 903.68666 314.7
[M+HCOO]- 965.68760 318.1
[M+CH3COO]- 979.70325 315.8
[M+Na-2H]- 941.66407 296.2
[M]+ 920.68885 314.3
[M]- 920.68995 314.3
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

patents stripe