CID 53480600

Chebi:143990

Structural Information

Molecular Formula
C67H98O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-37,40-45,49-54,64H,4-6,9,12-15,22-24,31-32,35,38-39,46-48,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,43-40-,44-41-,45-42-,52-49-,53-50-,54-51-
InChIKey
BIMRUUBGKLOKIW-YYKGGSGCSA-N
Compound name
[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

998.7363 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.74358 327.3
[M+Na]+ 1021.7255 338.0
[M-H]- 997.72902 318.3
[M+NH4]+ 1016.7701 339.1
[M+K]+ 1037.6995 344.4
[M+H-H2O]+ 981.73356 327.3
[M+HCOO]- 1043.7345 331.4
[M+CH3COO]- 1057.7502 327.7
[M+Na-2H]- 1019.7110 308.5
[M]+ 998.73575 327.4
[M]- 998.73685 327.4
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.