PubChemLite - Itx-5061 free base (C30H37N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4

InChI

InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)

InChIKey

UUROSJLZNDSXRF-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

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]+	584.24248	237.2
[M+Na]+	606.22442	238.0
[M-H]-	582.22792	244.8
[M+NH4]+	601.26902	237.4
[M+K]+	622.19836	236.5
[M+H-H2O]+	566.23246	226.3
[M+HCOO]-	628.23340	244.3
[M+CH3COO]-	642.24905	260.7
[M+Na-2H]-	604.20987	239.3
[M]+	583.23465	241.9
[M]-	583.23575	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.24248

237.2

[M+Na]+

606.22442

238.0

[M-H]-

582.22792

244.8

[M+NH4]+

601.26902

237.4

[M+K]+

622.19836

236.5

[M+H-H2O]+

566.23246

226.3

[M+HCOO]-

628.23340

244.3

[M+CH3COO]-

642.24905

260.7

[M+Na-2H]-

604.20987

239.3

[M]+

583.23465

241.9

[M]-

583.23575

241.9

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

Itx-5061 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe