PubChemLite - 3-(4-sec-butyl-pyrimidin-2-yl)-n-(3-dimethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide (C30H32N4O4S)

Structural Information

Molecular Formula

SMILES

CCC(C)C1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC(=CC=C4)S(=O)(=O)N(C)C

InChI

InChI=1S/C30H32N4O4S/c1-5-21(2)27-15-16-31-30(32-27)28(35)19-29(36)34(20-22-13-14-23-9-6-7-10-24(23)17-22)25-11-8-12-26(18-25)39(37,38)33(3)4/h6-18,21H,5,19-20H2,1-4H3

InChIKey

YIZILDYUXZMBEL-UHFFFAOYSA-N

Compound name

3-(4-butan-2-ylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-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]+	545.22168	230.1
[M+Na]+	567.20362	232.5
[M-H]-	543.20712	239.1
[M+NH4]+	562.24822	232.8
[M+K]+	583.17756	228.8
[M+H-H2O]+	527.21166	217.8
[M+HCOO]-	589.21260	241.8
[M+CH3COO]-	603.22825	258.7
[M+Na-2H]-	565.18907	230.9
[M]+	544.21385	236.1
[M]-	544.21495	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.22168

230.1

[M+Na]+

567.20362

232.5

[M-H]-

543.20712

239.1

[M+NH4]+

562.24822

232.8

[M+K]+

583.17756

228.8

[M+H-H2O]+

527.21166

217.8

[M+HCOO]-

589.21260

241.8

[M+CH3COO]-

603.22825

258.7

[M+Na-2H]-

565.18907

230.9

[M]+

544.21385

236.1

[M]-

544.21495

236.1

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

3-(4-sec-butyl-pyrimidin-2-yl)-n-(3-dimethylsulfamoyl-phenyl)-n-naphthalen-2-ylmethyl-3-oxo-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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