PubChemLite - 2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide (C29H29BrClN5O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)N5CCCCC5CO)Cl

InChI

InChI=1S/C29H29BrClN5O3S/c1-2-18-11-13-25(22-9-4-3-8-21(18)22)36-28(30)33-34-29(36)40-17-26(38)32-24-12-10-19(15-23(24)31)27(39)35-14-6-5-7-20(35)16-37/h3-4,8-13,15,20,37H,2,5-7,14,16-17H2,1H3,(H,32,38)

InChIKey

CASDOKZTXHYLGQ-UHFFFAOYSA-N

Compound name

2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide

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]+	642.09358	228.7
[M+Na]+	664.07552	237.5
[M-H]-	640.07902	238.1
[M+NH4]+	659.12012	232.2
[M+K]+	680.04946	222.7
[M+H-H2O]+	624.08356	225.3
[M+HCOO]-	686.08450	231.0
[M+CH3COO]-	700.10015	235.4
[M+Na-2H]-	662.06097	226.4
[M]+	641.08575	250.9
[M]-	641.08685	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.09358

228.7

[M+Na]+

664.07552

237.5

[M-H]-

640.07902

238.1

[M+NH4]+

659.12012

232.2

[M+K]+

680.04946

222.7

[M+H-H2O]+

624.08356

225.3

[M+HCOO]-

686.08450

231.0

[M+CH3COO]-

700.10015

235.4

[M+Na-2H]-

662.06097

226.4

[M]+

641.08575

250.9

[M]-

641.08685

250.9

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

2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-[2-(hydroxymethyl)piperidine-1-carbonyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe