PubChemLite - Chembl491158 (C24H28N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@@]1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)NOC

InChI

InChI=1S/C24H28N4O7S2/c1-14(2)11-12-24(28-35-3)17-8-6-5-7-16(17)21(29)20(22(24)30)23-25-18-10-9-15(26-36(4,31)32)13-19(18)37(33,34)27-23/h5-10,13-14,26,28-29H,11-12H2,1-4H3,(H,25,27)/t24-/m0/s1

InChIKey

BRZVIQAIGRPDDZ-DEOSSOPVSA-N

Compound name

N-[3-[(4S)-1-hydroxy-4-(methoxyamino)-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]+	549.14723	216.4
[M+Na]+	571.12917	222.1
[M-H]-	547.13267	217.2
[M+NH4]+	566.17377	222.4
[M+K]+	587.10311	216.9
[M+H-H2O]+	531.13721	209.2
[M+HCOO]-	593.13815	219.0
[M+CH3COO]-	607.15380	247.9
[M+Na-2H]-	569.11462	225.0
[M]+	548.13940	222.2
[M]-	548.14050	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.14723

216.4

[M+Na]+

571.12917

222.1

[M-H]-

547.13267

217.2

[M+NH4]+

566.17377

222.4

[M+K]+

587.10311

216.9

[M+H-H2O]+

531.13721

209.2

[M+HCOO]-

593.13815

219.0

[M+CH3COO]-

607.15380

247.9

[M+Na-2H]-

569.11462

225.0

[M]+

548.13940

222.2

[M]-

548.14050

222.2

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

Chembl491158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe