CID 6477455

Nsc666768

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1C/C(=C\C2=CC(=C(C=C2)O)O)/C(=O)/C(=C\C3=CC(=C(C=C3)O)O)/C1
InChI
InChI=1S/C21H20O5/c1-12-6-15(8-13-2-4-17(22)19(24)10-13)21(26)16(7-12)9-14-3-5-18(23)20(25)11-14/h2-5,8-12,22-25H,6-7H2,1H3/b15-8-,16-9+
InChIKey
BCVQJUKSDDVUFY-IZKYPSLPSA-N
Compound name
(2Z,6E)-2,6-bis[(3,4-dihydroxyphenyl)methylidene]-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 182.9
[M+Na]+ 375.12029 189.8
[M-H]- 351.12379 187.8
[M+NH4]+ 370.16489 193.4
[M+K]+ 391.09423 183.0
[M+H-H2O]+ 335.12833 175.2
[M+HCOO]- 397.12927 197.3
[M+CH3COO]- 411.14492 206.8
[M+Na-2H]- 373.10574 180.3
[M]+ 352.13052 178.1
[M]- 352.13162 178.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.