CID 643766

Chembl463022

Structural Information

Molecular Formula
C23H34O4
SMILES
COC1=CC(=C(C(=C1O)CCCCCCC/C=C\C/C=C\CC=C)O)OC
InChI
InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3/b7-6-,10-9-
InChIKey
PIAHTJGIQDTXBU-HZJYTTRNSA-N
Compound name
4,6-dimethoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

374.2457 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.252976 194.9
[M+Na]+ 397.234918 199.8
[M-H]- 373.238424 194.5
[M+NH4]+ 392.279523 206.5
[M+K]+ 413.208858 193.3
[M+H-H2O]+ 357.242960 187.5
[M+HCOO]- 419.243901 213.1
[M+CH3COO]- 433.259551 217.4
[M+Na-2H]- 395.220366 192.1
[M]+ 374.24515142 201.2
[M]- 374.24624858 201.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.