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]+ 299.16418 172.5
[M+Na]+ 321.14612 177.3
[M-H]- 297.14962 174.5
[M+NH4]+ 316.19072 185.4
[M+K]+ 337.12006 171.3
[M+H-H2O]+ 281.15416 165.0
[M+HCOO]- 343.15510 190.4
[M+CH3COO]- 357.17075 197.4
[M+Na-2H]- 319.13157 173.7
[M]+ 298.15635 171.3
[M]- 298.15745 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.