CID 9543960

Dg(22:2/22:4/0:0)[iso2]

Structural Information

Molecular Formula
C47H80O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,30,32,45,48H,3-10,15-16,21-23,25,27-29,31,33-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,26-24-,32-30-/t45-/m0/s1
InChIKey
ZCSNYIFMHKELAC-PWZZXBAASA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hydroxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

724.6006 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.60788 280.0
[M+Na]+ 747.58982 286.3
[M-H]- 723.59332 266.6
[M+NH4]+ 742.63442 283.6
[M+K]+ 763.56376 289.6
[M+H-H2O]+ 707.59786 279.3
[M+HCOO]- 769.59880 282.8
[M+CH3COO]- 783.61445 283.9
[M+Na-2H]- 745.57527 262.1
[M]+ 724.60005 278.3
[M]- 724.60115 278.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.