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

161
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 190.0
[M+Na]+ 380.21962 198.1
[M+NH4]+ 375.26422 197.3
[M+K]+ 396.19356 190.3
[M-H]- 356.22312 193.7
[M+Na-2H]- 378.20507 196.5
[M]+ 357.22985 192.1
[M]- 357.23095 192.1
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