PubChemLite - 1-piperazinesulfonamide, n-[3-[1,2-dihydro-4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl]- (C24H29N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)N5CCNCC5)O

InChI

InChI=1S/C24H29N7O6S2/c1-15(2)7-11-31-23-17(4-3-8-26-23)21(32)20(24(31)33)22-27-18-6-5-16(14-19(18)38(34,35)29-22)28-39(36,37)30-12-9-25-10-13-30/h3-6,8,14-15,25,28,32H,7,9-13H2,1-2H3,(H,27,29)

InChIKey

RCIVBTBWUQQZEI-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]piperazine-1-sulfonamide

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]+	576.16933	223.8
[M+Na]+	598.15127	229.5
[M-H]-	574.15477	221.9
[M+NH4]+	593.19587	221.1
[M+K]+	614.12521	221.0
[M+H-H2O]+	558.15931	215.3
[M+HCOO]-	620.16025	218.4
[M+CH3COO]-	634.17590	225.6
[M+Na-2H]-	596.13672	229.4
[M]+	575.16150	223.2
[M]-	575.16260	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.16933

223.8

[M+Na]+

598.15127

229.5

[M-H]-

574.15477

221.9

[M+NH4]+

593.19587

221.1

[M+K]+

614.12521

221.0

[M+H-H2O]+

558.15931

215.3

[M+HCOO]-

620.16025

218.4

[M+CH3COO]-

634.17590

225.6

[M+Na-2H]-

596.13672

229.4

[M]+

575.16150

223.2

[M]-

575.16260

223.2

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

1-piperazinesulfonamide, n-[3-[1,2-dihydro-4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxido-4h-1,2,4-benzothiadiazin-7-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe