PubChemLite - Chembl1081017 (C23H24N4O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4N(C3=O)CC6=CC=CS6)O

InChI

InChI=1S/C23H24N4O6S3/c1-35(30,31)25-14-6-7-16-17(10-14)36(32,33)26-22(24-16)19-21(28)18-12-4-5-13(9-12)20(18)27(23(19)29)11-15-3-2-8-34-15/h2-3,6-8,10,12-13,18,20,25,28H,4-5,9,11H2,1H3,(H,24,26)/t12-,13+,18-,20+/m1/s1

InChIKey

WTSVHDJJSNXQBI-YNXJIDDESA-N

Compound name

N-[3-[(1S,2S,7R,8R)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.1.02,7]undec-5-en-5-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]+	549.09308	217.8
[M+Na]+	571.07502	226.6
[M-H]-	547.07852	221.4
[M+NH4]+	566.11962	229.2
[M+K]+	587.04896	221.1
[M+H-H2O]+	531.08306	218.2
[M+HCOO]-	593.08400	215.9
[M+CH3COO]-	607.09965	223.7
[M+Na-2H]-	569.06047	221.0
[M]+	548.08525	223.2
[M]-	548.08635	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.09308

217.8

[M+Na]+

571.07502

226.6

[M-H]-

547.07852

221.4

[M+NH4]+

566.11962

229.2

[M+K]+

587.04896

221.1

[M+H-H2O]+

531.08306

218.2

[M+HCOO]-

593.08400

215.9

[M+CH3COO]-

607.09965

223.7

[M+Na-2H]-

569.06047

221.0

[M]+

548.08525

223.2

[M]-

548.08635

223.2

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

Chembl1081017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe