CID 44582884

Chembl489450

Structural Information

Molecular Formula

C₂₃H₂₈N₂O₃S

SMILES

C1CCC(CC1)C(=O)N2C3CCC2CN(C3)S(=O)(=O)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C23H28N2O3S/c26-23(18-8-2-1-3-9-18)25-19-13-14-20(25)16-24(15-19)29(27,28)22-12-6-10-17-7-4-5-11-21(17)22/h4-7,10-12,18-20H,1-3,8-9,13-16H2

InChIKey

REHIEVFQRQVSNB-UHFFFAOYSA-N

Compound name

cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 412.18207 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.189346	197.0
[M+Na]+	435.171288	200.1
[M-H]-	411.174794	202.0
[M+NH4]+	430.215893	208.6
[M+K]+	451.145228	194.7
[M+H-H2O]+	395.179330	188.3
[M+HCOO]-	457.180271	200.9
[M+CH3COO]-	471.195921	203.4
[M+Na-2H]-	433.156736	196.2
[M]+	412.18152142	192.8
[M]-	412.18261858	192.8

Literature stripe

literature stripe

Patent stripe

patents stripe