CID 9543962

Dg(22:1/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C47H78O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H78O5/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/h6,8,12,14,17-20,24,26,30,32,36,38,45,48H,3-5,7,9-11,13,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-/m0/s1
InChIKey
QBKPRNCJBCIRJE-TXBVEVLOSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

722.5849 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.59218 280.8
[M+Na]+ 745.57412 283.4
[M+NH4]+ 740.61872 281.0
[M+K]+ 761.54806 284.5
[M-H]- 721.57762 267.7
[M+Na-2H]- 743.55957 278.9
[M]+ 722.58435 278.1
[M]- 722.58545 278.1
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.