PubChemLite - Asp6432 (C26H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CCNS(=O)(=O)NC(=O)C1=CSC(=N1)CN(CCCC2=CC=CC=C2)C(=O)C3=CC(=C(C(=C3)OC)C)OC

InChI

InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)

InChIKey

UXDXPNBXKOIRKE-UHFFFAOYSA-N

Compound name

2-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]-N-(ethylsulfamoyl)-1,3-thiazole-4-carboxamide

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]+	561.18361	232.4
[M+Na]+	583.16555	234.6
[M-H]-	559.16905	240.8
[M+NH4]+	578.21015	236.8
[M+K]+	599.13949	230.4
[M+H-H2O]+	543.17359	222.4
[M+HCOO]-	605.17453	244.4
[M+CH3COO]-	619.19018	256.2
[M+Na-2H]-	581.15100	231.3
[M]+	560.17578	241.3
[M]-	560.17688	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.18361

232.4

[M+Na]+

583.16555

234.6

[M-H]-

559.16905

240.8

[M+NH4]+

578.21015

236.8

[M+K]+

599.13949

230.4

[M+H-H2O]+

543.17359

222.4

[M+HCOO]-

605.17453

244.4

[M+CH3COO]-

619.19018

256.2

[M+Na-2H]-

581.15100

231.3

[M]+

560.17578

241.3

[M]-

560.17688

241.3

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

Asp6432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe