PubChemLite - Sb-414796 (C29H36N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NO1)C2=CC(=CC=C2)C(=O)NC3CCC(CC3)CCN4CCC5=C(CC4)C=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C29H36N4O4S/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34)

InChIKey

ZHQUFEJLPBTKSM-UHFFFAOYSA-N

Compound name

3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide

Related CIDs

2D Structure

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]+	537.25298	235.6
[M+Na]+	559.23492	244.5
[M+NH4]+	554.27952	239.5
[M+K]+	575.20886	239.1
[M-H]-	535.23842	241.2
[M+Na-2H]-	557.22037	239.6
[M]+	536.24515	238.8
[M]-	536.24625	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.25298

235.6

[M+Na]+

559.23492

244.5

[M+NH4]+

554.27952

239.5

[M+K]+

575.20886

239.1

[M-H]-

535.23842

241.2

[M+Na-2H]-

557.22037

239.6

[M]+

536.24515

238.8

[M]-

536.24625

238.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sb-414796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe