PubChemLite - Chembl259489 (C24H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C=C(C(=C(C1=O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)O)/C=C/C(C)(C)C

InChI

InChI=1S/C24H32N4O6S2/c1-15(2)10-12-28-14-16(9-11-24(3,4)5)21(29)20(23(28)30)22-25-18-8-7-17(26-35(6,31)32)13-19(18)36(33,34)27-22/h7-9,11,13-15,26,29H,10,12H2,1-6H3,(H,25,27)/b11-9+

InChIKey

VNJZFGKTSGTNJO-PKNBQFBNSA-N

Compound name

N-[3-[5-[(E)-3,3-dimethylbut-1-enyl]-4-hydroxy-1-(3-methylbutyl)-2-oxopyridin-3-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]+	537.18361	222.7
[M+Na]+	559.16555	229.3
[M-H]-	535.16905	222.6
[M+NH4]+	554.21015	226.1
[M+K]+	575.13949	221.9
[M+H-H2O]+	519.17359	215.6
[M+HCOO]-	581.17453	223.4
[M+CH3COO]-	595.19018	243.2
[M+Na-2H]-	557.15100	225.7
[M]+	536.17578	228.2
[M]-	536.17688	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18361

222.7

[M+Na]+

559.16555

229.3

[M-H]-

535.16905

222.6

[M+NH4]+

554.21015

226.1

[M+K]+

575.13949

221.9

[M+H-H2O]+

519.17359

215.6

[M+HCOO]-

581.17453

223.4

[M+CH3COO]-

595.19018

243.2

[M+Na-2H]-

557.15100

225.7

[M]+

536.17578

228.2

[M]-

536.17688

228.2

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

Chembl259489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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