PubChemLite - Schembl49119 (C25H24ClFN4O6S2)

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(=C(C=C6)F)Cl)O

InChI

InChI=1S/C25H24ClFN4O6S2/c1-38(34,35)29-15-5-7-18-19(10-15)39(36,37)30-24(28-18)21-23(32)20-13-3-4-14(9-13)22(20)31(25(21)33)11-12-2-6-17(27)16(26)8-12/h2,5-8,10,13-14,20,22,29,32H,3-4,9,11H2,1H3,(H,28,30)/t13-,14+,20-,22+/m1/s1

InChIKey

KPAPCAYPFRBKLZ-NUGMEJGNSA-N

Compound name

N-[3-[(1S,2S,7R,8R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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]+	595.08828	228.6
[M+Na]+	617.07022	238.0
[M-H]-	593.07372	231.8
[M+NH4]+	612.11482	237.1
[M+K]+	633.04416	231.3
[M+H-H2O]+	577.07826	224.7
[M+HCOO]-	639.07920	223.6
[M+CH3COO]-	653.09485	233.7
[M+Na-2H]-	615.05567	229.8
[M]+	594.08045	234.6
[M]-	594.08155	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.08828

228.6

[M+Na]+

617.07022

238.0

[M-H]-

593.07372

231.8

[M+NH4]+

612.11482

237.1

[M+K]+

633.04416

231.3

[M+H-H2O]+

577.07826

224.7

[M+HCOO]-

639.07920

223.6

[M+CH3COO]-

653.09485

233.7

[M+Na-2H]-

615.05567

229.8

[M]+

594.08045

234.6

[M]-

594.08155

234.6

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

Schembl49119

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe