CID 10017580

4-(3-hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol

Structural Information

Molecular Formula
C19H22O3
SMILES
C1=CC=C(C=C1)/C=C/CCC(CCC2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+
InChIKey
OELWYQGRQUQQPD-XBXARRHUSA-N
Compound name
4-[(E)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1569 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.164176 172.5
[M+Na]+ 321.146118 177.3
[M-H]- 297.149624 174.5
[M+NH4]+ 316.190723 185.4
[M+K]+ 337.120058 171.3
[M+H-H2O]+ 281.154160 165.0
[M+HCOO]- 343.155101 190.4
[M+CH3COO]- 357.170751 197.4
[M+Na-2H]- 319.131566 173.7
[M]+ 298.15635142 171.3
[M]- 298.15744858 171.3
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.