CID 9543904

Dg(20:1/22:2/0:0)[iso2]

Structural Information

Molecular Formula
C45H82O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H82O5/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/h11,13,17-20,43,46H,3-10,12,14-16,21-42H2,1-2H3/b13-11-,19-17-,20-18-/t43-/m0/s1
InChIKey
HTJQHHPEPGYSBB-OZXITPPFSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

702.6162 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.62348 282.6
[M+Na]+ 725.60542 283.6
[M+NH4]+ 720.65002 283.0
[M+K]+ 741.57936 284.8
[M-H]- 701.60892 267.1
[M+Na-2H]- 723.59087 279.7
[M]+ 702.61565 278.9
[M]- 702.61675 278.9
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.