CID 9543942

Dg(22:1/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C47H84O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H84O5/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/h12,14,17-20,24,26,45,48H,3-11,13,15-16,21-23,25,27-44H2,1-2H3/b14-12-,19-17-,20-18-,26-24-/t45-/m0/s1
InChIKey
XLLYUMLQYTZWOP-PQOHLLCGSA-N
Compound name
[(2S)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.6319 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.63918 284.0
[M+Na]+ 751.62112 289.0
[M-H]- 727.62462 268.9
[M+NH4]+ 746.66572 287.0
[M+K]+ 767.59506 293.3
[M+H-H2O]+ 711.62916 283.1
[M+HCOO]- 773.63010 285.0
[M+CH3COO]- 787.64575 286.2
[M+Na-2H]- 749.60657 265.1
[M]+ 728.63135 282.7
[M]- 728.63245 282.7
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.