PubChemLite - Schembl4869606 (C24H24FN5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4C5CCC(C5)N4N(C3=O)CC6=CC=C(C=C6)F)O

InChI

InChI=1S/C24H24FN5O6S2/c1-37(33,34)27-16-7-9-18-19(11-16)38(35,36)28-23(26-18)20-22(31)21-14-4-8-17(10-14)30(21)29(24(20)32)12-13-2-5-15(25)6-3-13/h2-3,5-7,9,11,14,17,21,27,31H,4,8,10,12H2,1H3,(H,26,28)

InChIKey

DCHMPAZDRNRZPP-UHFFFAOYSA-N

Compound name

N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2,3-diazatricyclo[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]+	562.12251	222.1
[M+Na]+	584.10445	230.9
[M-H]-	560.10795	223.9
[M+NH4]+	579.14905	229.4
[M+K]+	600.07839	224.5
[M+H-H2O]+	544.11249	217.0
[M+HCOO]-	606.11343	220.7
[M+CH3COO]-	620.12908	227.1
[M+Na-2H]-	582.08990	224.3
[M]+	561.11468	225.7
[M]-	561.11578	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.12251

222.1

[M+Na]+

584.10445

230.9

[M-H]-

560.10795

223.9

[M+NH4]+

579.14905

229.4

[M+K]+

600.07839

224.5

[M+H-H2O]+

544.11249

217.0

[M+HCOO]-

606.11343

220.7

[M+CH3COO]-

620.12908

227.1

[M+Na-2H]-

582.08990

224.3

[M]+

561.11468

225.7

[M]-

561.11578

225.7

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

Schembl4869606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe