CID 9543915

Dg(19:0/22:6/0:0)[iso2]

Structural Information

Molecular Formula
C44H74O5
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C44H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,42,45H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-41H2,1-2H3/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-/t42-/m0/s1
InChIKey
GRTWAHZWRBSLRV-UVCCCUQISA-N
Compound name
[(2S)-1-hydroxy-3-nonadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.55365 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.56093 270.5
[M+Na]+ 705.54287 277.3
[M-H]- 681.54637 258.2
[M+NH4]+ 700.58747 274.2
[M+K]+ 721.51681 279.3
[M+H-H2O]+ 665.55091 270.0
[M+HCOO]- 727.55185 274.4
[M+CH3COO]- 741.56750 275.8
[M+Na-2H]- 703.52832 253.8
[M]+ 682.55310 268.7
[M]- 682.55420 268.7
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.