CID 514329

Chembl3274137

Structural Information

Molecular Formula
C21H32O5
SMILES
CCC(=O)C(CCCCCCC1=CC(=C(C(=C1)OC)O)OC)C(=O)CC
InChI
InChI=1S/C21H32O5/c1-5-17(22)16(18(23)6-2)12-10-8-7-9-11-15-13-19(25-3)21(24)20(14-15)26-4/h13-14,16,24H,5-12H2,1-4H3
InChIKey
BUNFSYUTYBDCAM-UHFFFAOYSA-N
Compound name
4-[6-(4-hydroxy-3,5-dimethoxyphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

364.22498 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 190.4
[M+Na]+ 387.21420 194.4
[M-H]- 363.21770 191.6
[M+NH4]+ 382.25880 202.4
[M+K]+ 403.18814 192.1
[M+H-H2O]+ 347.22224 183.0
[M+HCOO]- 409.22318 207.9
[M+CH3COO]- 423.23883 219.3
[M+Na-2H]- 385.19965 186.2
[M]+ 364.22443 197.9
[M]- 364.22553 197.9
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.