PubChemLite - Schembl4495527 (C23H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2CCCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C23H32N4O6S2/c1-14(2)11-12-27-18-8-6-4-5-7-16(18)21(28)20(23(27)29)22-24-17-10-9-15(25-34(3,30)31)13-19(17)35(32,33)26-22/h9-10,13-14,16,18,25,28H,4-8,11-12H2,1-3H3,(H,24,26)

InChIKey

OAWSDECWJYQLCV-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-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]+	525.18361	220.1
[M+Na]+	547.16555	222.5
[M-H]-	523.16905	220.2
[M+NH4]+	542.21015	223.7
[M+K]+	563.13949	222.0
[M+H-H2O]+	507.17359	211.9
[M+HCOO]-	569.17453	217.0
[M+CH3COO]-	583.19018	239.9
[M+Na-2H]-	545.15100	221.0
[M]+	524.17578	217.3
[M]-	524.17688	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18361

220.1

[M+Na]+

547.16555

222.5

[M-H]-

523.16905

220.2

[M+NH4]+

542.21015

223.7

[M+K]+

563.13949

222.0

[M+H-H2O]+

507.17359

211.9

[M+HCOO]-

569.17453

217.0

[M+CH3COO]-

583.19018

239.9

[M+Na-2H]-

545.15100

221.0

[M]+

524.17578

217.3

[M]-

524.17688

217.3

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

Schembl4495527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe