PubChemLite - N-[3-[4-(aminooxymethylamino)-1-hydroxy-4-isopentyl-3-oxo-2-naphthyl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide (C24H29N5O7S2)

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)NCON

InChI

InChI=1S/C24H29N5O7S2/c1-14(2)10-11-24(26-13-36-25)17-7-5-4-6-16(17)21(30)20(22(24)31)23-27-18-9-8-15(28-37(3,32)33)12-19(18)38(34,35)29-23/h4-9,12,14,26,28,30H,10-11,13,25H2,1-3H3,(H,27,29)

InChIKey

LRJGKJWWBQVKGD-UHFFFAOYSA-N

Compound name

N-[3-[4-(aminooxymethylamino)-1-hydroxy-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]+	564.15808	217.5
[M+Na]+	586.14002	222.2
[M-H]-	562.14352	217.4
[M+NH4]+	581.18462	222.2
[M+K]+	602.11396	216.9
[M+H-H2O]+	546.14806	210.3
[M+HCOO]-	608.14900	220.3
[M+CH3COO]-	622.16465	253.2
[M+Na-2H]-	584.12547	226.7
[M]+	563.15025	221.7
[M]-	563.15135	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.15808

217.5

[M+Na]+

586.14002

222.2

[M-H]-

562.14352

217.4

[M+NH4]+

581.18462

222.2

[M+K]+

602.11396

216.9

[M+H-H2O]+

546.14806

210.3

[M+HCOO]-

608.14900

220.3

[M+CH3COO]-

622.16465

253.2

[M+Na-2H]-

584.12547

226.7

[M]+

563.15025

221.7

[M]-

563.15135

221.7

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

N-[3-[4-(aminooxymethylamino)-1-hydroxy-4-isopentyl-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