CID 5467476

Chembl129148

Structural Information

Molecular Formula
C20H18O5
SMILES
C1C/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C1
InChI
InChI=1S/C20H18O5/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/h4-11,21-24H,1-3H2/b14-8+,15-9+
InChIKey
JZODVJPLOFJTJZ-VOMDNODZSA-N
Compound name
(2E,6E)-2,6-bis[(3,4-dihydroxyphenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

5
Patents

338.11542 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 178.6
[M+Na]+ 361.10464 185.0
[M-H]- 337.10814 183.3
[M+NH4]+ 356.14924 189.4
[M+K]+ 377.07858 178.2
[M+H-H2O]+ 321.11268 170.9
[M+HCOO]- 383.11362 193.4
[M+CH3COO]- 397.12927 202.5
[M+Na-2H]- 359.09009 177.2
[M]+ 338.11487 173.0
[M]- 338.11597 173.0
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

patents stripe