PubChemLite - Chembl258283 (C24H27N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)CCC

InChI

InChI=1S/C24H27N3O6S2/c1-4-12-24(13-5-2)17-9-7-6-8-16(17)21(28)20(22(24)29)23-25-18-11-10-15(26-34(3,30)31)14-19(18)35(32,33)27-23/h6-11,14,26,28H,4-5,12-13H2,1-3H3,(H,25,27)

InChIKey

OWECDRVTDSTQDD-UHFFFAOYSA-N

Compound name

N-[3-(1-hydroxy-3-oxo-4,4-dipropylnaphthalen-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]+	518.14144	213.8
[M+Na]+	540.12338	221.5
[M-H]-	516.12688	215.0
[M+NH4]+	535.16798	221.8
[M+K]+	556.09732	214.5
[M+H-H2O]+	500.13142	206.3
[M+HCOO]-	562.13236	216.4
[M+CH3COO]-	576.14801	239.2
[M+Na-2H]-	538.10883	220.8
[M]+	517.13361	219.3
[M]-	517.13471	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.14144

213.8

[M+Na]+

540.12338

221.5

[M-H]-

516.12688

215.0

[M+NH4]+

535.16798

221.8

[M+K]+

556.09732

214.5

[M+H-H2O]+

500.13142

206.3

[M+HCOO]-

562.13236

216.4

[M+CH3COO]-

576.14801

239.2

[M+Na-2H]-

538.10883

220.8

[M]+

517.13361

219.3

[M]-

517.13471

219.3

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

Chembl258283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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