PubChemLite - N-(3-dimethylsulfamoyl-phenyl)-3-(1,5-dimethyl-1h-[1,2,4]triazol-3-yl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide (C26H27N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1C)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=CC=C4)S(=O)(=O)N(C)C

InChI

InChI=1S/C26H27N5O4S/c1-18-27-26(28-30(18)4)24(32)16-25(33)31(17-19-12-13-20-8-5-6-9-21(20)14-19)22-10-7-11-23(15-22)36(34,35)29(2)3/h5-15H,16-17H2,1-4H3

InChIKey

OLOSNCONKLTWME-UHFFFAOYSA-N

Compound name

N-[3-(dimethylsulfamoyl)phenyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide

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]+	506.18566	221.4
[M+Na]+	528.16760	227.9
[M-H]-	504.17110	231.5
[M+NH4]+	523.21220	227.2
[M+K]+	544.14154	224.1
[M+H-H2O]+	488.17564	210.6
[M+HCOO]-	550.17658	236.6
[M+CH3COO]-	564.19223	249.8
[M+Na-2H]-	526.15305	222.2
[M]+	505.17783	230.1
[M]-	505.17893	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18566

221.4

[M+Na]+

528.16760

227.9

[M-H]-

504.17110

231.5

[M+NH4]+

523.21220

227.2

[M+K]+

544.14154

224.1

[M+H-H2O]+

488.17564

210.6

[M+HCOO]-

550.17658

236.6

[M+CH3COO]-

564.19223

249.8

[M+Na-2H]-

526.15305

222.2

[M]+

505.17783

230.1

[M]-

505.17893

230.1

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

N-(3-dimethylsulfamoyl-phenyl)-3-(1,5-dimethyl-1h-[1,2,4]triazol-3-yl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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