PubChemLite - N-[3-[1-hydroxy-4-isopentyl-4-[methoxy(methoxymethyl)amino]-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C26H32N4O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)N(COC)OC

InChI

InChI=1S/C26H32N4O8S2/c1-16(2)12-13-26(30(38-4)15-37-3)19-9-7-6-8-18(19)23(31)22(24(26)32)25-27-20-11-10-17(28-39(5,33)34)14-21(20)40(35,36)29-25/h6-11,14,16,28,31H,12-13,15H2,1-5H3,(H,27,29)

InChIKey

WEMRPBLUYXRAHQ-UHFFFAOYSA-N

Compound name

N-[3-[1-hydroxy-4-[methoxy(methoxymethyl)amino]-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-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]+	593.17342	225.4
[M+Na]+	615.15536	229.5
[M-H]-	591.15886	226.9
[M+NH4]+	610.19996	229.9
[M+K]+	631.12930	226.5
[M+H-H2O]+	575.16340	217.8
[M+HCOO]-	637.16434	227.8
[M+CH3COO]-	651.17999	258.3
[M+Na-2H]-	613.14081	233.6
[M]+	592.16559	234.2
[M]-	592.16669	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.17342

225.4

[M+Na]+

615.15536

229.5

[M-H]-

591.15886

226.9

[M+NH4]+

610.19996

229.9

[M+K]+

631.12930

226.5

[M+H-H2O]+

575.16340

217.8

[M+HCOO]-

637.16434

227.8

[M+CH3COO]-

651.17999

258.3

[M+Na-2H]-

613.14081

233.6

[M]+

592.16559

234.2

[M]-

592.16669

234.2

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

N-[3-[1-hydroxy-4-isopentyl-4-[methoxy(methoxymethyl)amino]-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe