CID 514060

Chembl3248923

Structural Information

Molecular Formula
C21H33NO3
SMILES
CCC(=O)C(CCCCCCOC1=CC=CC(=C1)N(C)C)C(=O)CC
InChI
InChI=1S/C21H33NO3/c1-5-20(23)19(21(24)6-2)14-9-7-8-10-15-25-18-13-11-12-17(16-18)22(3)4/h11-13,16,19H,5-10,14-15H2,1-4H3
InChIKey
GHHRWVCDAOTWII-UHFFFAOYSA-N
Compound name
4-[6-[3-(dimethylamino)phenoxy]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

347.24603 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.25331 190.6
[M+Na]+ 370.23525 192.7
[M-H]- 346.23875 193.9
[M+NH4]+ 365.27985 203.9
[M+K]+ 386.20919 191.2
[M+H-H2O]+ 330.24329 182.2
[M+HCOO]- 392.24423 210.7
[M+CH3COO]- 406.25988 223.6
[M+Na-2H]- 368.22070 187.6
[M]+ 347.24548 196.8
[M]- 347.24658 196.8
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