CID 31793

Amicibone hydrochloride

Structural Information

Molecular Formula
C22H31NO3
SMILES
C1CCCN(CC1)CCC2(CCCCC2=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2
InChIKey
JGAVKVSEQOCHBG-UHFFFAOYSA-N
Compound name
benzyl 1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

357.2304 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23768 188.4
[M+Na]+ 380.21962 187.5
[M-H]- 356.22312 194.8
[M+NH4]+ 375.26422 199.3
[M+K]+ 396.19356 187.6
[M+H-H2O]+ 340.22766 178.7
[M+HCOO]- 402.22860 201.0
[M+CH3COO]- 416.24425 211.9
[M+Na-2H]- 378.20507 187.3
[M]+ 357.22985 179.4
[M]- 357.23095 179.4
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

patents stripe