CID 15015434

Am1220 azepane isomer

Structural Information

Molecular Formula

SMILES

CN1CCCCC(C1)N2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C26H26N2O/c1-27-16-7-6-11-20(17-27)28-18-24(22-13-4-5-15-25(22)28)26(29)23-14-8-10-19-9-2-3-12-21(19)23/h2-5,8-10,12-15,18,20H,6-7,11,16-17H2,1H3

InChIKey

ZDCZZWAEXISRJF-UHFFFAOYSA-N

Compound name

[1-(1-methylazepan-3-yl)indol-3-yl]-naphthalen-1-ylmethanone

Related CIDs

2D Structure

2
Annotation Hits: 0
References: 1
Patents: 382.2045 Da
Monoisotopic Mass: 5.4
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]+	383.21178	197.2
[M+Na]+	405.19372	203.4
[M-H]-	381.19722	206.6
[M+NH4]+	400.23832	208.7
[M+K]+	421.16766	199.2
[M+H-H2O]+	365.20176	187.6
[M+HCOO]-	427.20270	212.4
[M+CH3COO]-	441.21835	205.6
[M+Na-2H]-	403.17917	197.1
[M]+	382.20395	192.7
[M]-	382.20505	192.7

Literature stripe

Patent stripe