CID 9543896

Dg(20:0/22:2/0:0)[iso2]

Structural Information

Molecular Formula
C45H84O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43,46H,3-10,12,14-16,18,20-42H2,1-2H3/b13-11-,19-17-/t43-/m0/s1
InChIKey
PYAZOTPSRUDMOJ-SLORSEGHSA-N
Compound name
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

704.6319 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.63918 284.8
[M+Na]+ 727.62112 285.2
[M+NH4]+ 722.66572 285.1
[M+K]+ 743.59506 286.5
[M-H]- 703.62462 268.5
[M+Na-2H]- 725.60657 281.4
[M]+ 704.63135 280.8
[M]- 704.63245 280.8
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.