PubChemLite - N-[3-[2-tert-butyl-1-[(3-chloro-4-fluoro-phenyl)methyl]-3-hydroxy-5-oxo-2h-pyrrol-4-yl]-1,1-dioxo-4h-1$l^{6},4-benzothiazin-7-yl]methanesulfonamide (C24H25ClFN3O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1C(=C(C(=O)N1CC2=CC(=C(C=C2)F)Cl)C3=CS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-7-16(26)15(25)9-13)18-12-37(34,35)19-10-14(28-36(4,32)33)6-8-17(19)27-18/h5-10,12,22,27-28,30H,11H2,1-4H3

InChIKey

LRWXMBVWGHQXJC-UHFFFAOYSA-N

Compound name

N-[3-[2-tert-butyl-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]methanesulfonamide

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]+	570.09303	226.4
[M+Na]+	592.07497	235.7
[M-H]-	568.07847	230.9
[M+NH4]+	587.11957	233.0
[M+K]+	608.04891	228.2
[M+H-H2O]+	552.08301	220.7
[M+HCOO]-	614.08395	225.0
[M+CH3COO]-	628.09960	245.8
[M+Na-2H]-	590.06042	227.7
[M]+	569.08520	232.6
[M]-	569.08630	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.09303

226.4

[M+Na]+

592.07497

235.7

[M-H]-

568.07847

230.9

[M+NH4]+

587.11957

233.0

[M+K]+

608.04891

228.2

[M+H-H2O]+

552.08301

220.7

[M+HCOO]-

614.08395

225.0

[M+CH3COO]-

628.09960

245.8

[M+Na-2H]-

590.06042

227.7

[M]+

569.08520

232.6

[M]-

569.08630

232.6

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

N-[3-[2-tert-butyl-1-[(3-chloro-4-fluoro-phenyl)methyl]-3-hydroxy-5-oxo-2h-pyrrol-4-yl]-1,1-dioxo-4h-1$l^{6},4-benzothiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe