PubChemLite - Schembl4484883 (C24H34N4O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34N4O6S2/c1-15(2)12-13-28-19-9-7-5-6-8-17(19)22(29)21(24(28)30)23-25-18-11-10-16(27(3)35(4,31)32)14-20(18)36(33,34)26-23/h10-11,14-15,17,19,29H,5-9,12-13H2,1-4H3,(H,25,26)

InChIKey

AQUWJWGTUOLMJQ-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]-N-methylmethanesulfonamide

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]+	539.19924	221.7
[M+Na]+	561.18118	223.7
[M-H]-	537.18468	223.0
[M+NH4]+	556.22578	225.4
[M+K]+	577.15512	224.4
[M+H-H2O]+	521.18922	213.5
[M+HCOO]-	583.19016	218.8
[M+CH3COO]-	597.20581	245.1
[M+Na-2H]-	559.16663	222.1
[M]+	538.19141	220.4
[M]-	538.19251	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19924

221.7

[M+Na]+

561.18118

223.7

[M-H]-

537.18468

223.0

[M+NH4]+

556.22578

225.4

[M+K]+

577.15512

224.4

[M+H-H2O]+

521.18922

213.5

[M+HCOO]-

583.19016

218.8

[M+CH3COO]-

597.20581

245.1

[M+Na-2H]-

559.16663

222.1

[M]+

538.19141

220.4

[M]-

538.19251

220.4

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

Schembl4484883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe