CID 131819630

Fahfa(22:6(4z,7z,10z,13z,16z,19z)/9-o-18:2(10e,12z))

Structural Information

Molecular Formula
C40H62O4
SMILES
CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(43)44-38(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-39(41)42/h5,7,11-12,14-15,17-18,20-21,23-24,26,29-30,34,38H,3-4,6,8-10,13,16,19,22,25,27-28,31-33,35-37H2,1-2H3,(H,41,42)/b7-5-,12-11-,15-14-,18-17-,21-20-,26-23-,29-24-,34-30+
InChIKey
SIGOREIAIFQGQJ-HCMNWMSLSA-N
Compound name
(10E,12Z)-9-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyoctadeca-10,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.4648 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.47208 250.6
[M+Na]+ 629.45402 259.8
[M-H]- 605.45752 240.8
[M+NH4]+ 624.49862 254.4
[M+K]+ 645.42796 259.5
[M+H-H2O]+ 589.46206 250.6
[M+HCOO]- 651.46300 257.7
[M+CH3COO]- 665.47865 261.1
[M+Na-2H]- 627.43947 237.1
[M]+ 606.46425 248.4
[M]- 606.46535 248.4
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.