CID 514079

Chembl3248942

Structural Information

Molecular Formula
C22H32O5
SMILES
CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)C(=O)C)OC)C(=O)CC
InChI
InChI=1S/C22H32O5/c1-5-19(24)18(20(25)6-2)11-9-7-8-10-14-27-21-13-12-17(16(3)23)15-22(21)26-4/h12-13,15,18H,5-11,14H2,1-4H3
InChIKey
LMEBYQWZLNITNJ-UHFFFAOYSA-N
Compound name
4-[6-(4-acetyl-2-methoxyphenoxy)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 193.6
[M+Na]+ 399.21420 196.8
[M-H]- 375.21770 195.7
[M+NH4]+ 394.25880 205.4
[M+K]+ 415.18814 194.9
[M+H-H2O]+ 359.22224 185.7
[M+HCOO]- 421.22318 211.4
[M+CH3COO]- 435.23883 223.5
[M+Na-2H]- 397.19965 188.9
[M]+ 376.22443 201.6
[M]- 376.22553 201.6
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.