CID 10249311

(1e,6e)-1-(3,4-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Structural Information

Molecular Formula
C22H22O6
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)OC
InChI
InChI=1S/C22H22O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)14-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h4-13,25H,14H2,1-3H3/b8-4+,9-5+
InChIKey
DQKZBIYOJBTONX-KBXRYBNXSA-N
Compound name
(1E,6E)-1-(3,4-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

382.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 189.2
[M+Na]+ 405.13085 195.4
[M-H]- 381.13435 194.3
[M+NH4]+ 400.17545 200.0
[M+K]+ 421.10479 191.6
[M+H-H2O]+ 365.13889 180.5
[M+HCOO]- 427.13983 209.2
[M+CH3COO]- 441.15548 218.0
[M+Na-2H]- 403.11630 187.6
[M]+ 382.14108 195.1
[M]- 382.14218 195.1
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