CID 6479670

2-(3,4-dihydroxy-benzyl)-6-(3,4-dihydroxy-benzylidene)-cyclohexanone

Structural Information

Molecular Formula
C20H20O5
SMILES
C1CC(C(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C1)CC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H20O5/c21-16-6-4-12(10-18(16)23)8-14-2-1-3-15(20(14)25)9-13-5-7-17(22)19(24)11-13/h4-8,10-11,15,21-24H,1-3,9H2/b14-8+
InChIKey
IYUAJEZFJUJWPI-RIYZIHGNSA-N
Compound name
(6E)-2-[(3,4-dihydroxyphenyl)methyl]-6-[(3,4-dihydroxyphenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.13107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13835 179.4
[M+Na]+ 363.12029 185.4
[M-H]- 339.12379 184.0
[M+NH4]+ 358.16489 190.1
[M+K]+ 379.09423 179.3
[M+H-H2O]+ 323.12833 171.6
[M+HCOO]- 385.12927 193.9
[M+CH3COO]- 399.14492 203.7
[M+Na-2H]- 361.10574 178.0
[M]+ 340.13052 174.5
[M]- 340.13162 174.5
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.