PubChemLite - Schembl8818196 (C24H23FN4O7S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4[C@H]5CC[C@@H](C4N(C3=O)CC6=CC=C(C=C6)F)O5)O

InChI

InChI=1S/C24H23FN4O7S2/c1-37(32,33)27-14-6-7-15-18(10-14)38(34,35)28-23(26-15)20-22(30)19-16-8-9-17(36-16)21(19)29(24(20)31)11-12-2-4-13(25)5-3-12/h2-7,10,16-17,19,21,27,30H,8-9,11H2,1H3,(H,26,28)/t16-,17+,19?,21?/m1/s1

InChIKey

VVJGOBZVAYNTLT-HQHMFNRPSA-N

Compound name

N-[3-[(1S,8R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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]+	563.10652	220.4
[M+Na]+	585.08846	229.1
[M-H]-	561.09196	224.0
[M+NH4]+	580.13306	227.6
[M+K]+	601.06240	224.6
[M+H-H2O]+	545.09650	215.9
[M+HCOO]-	607.09744	219.6
[M+CH3COO]-	621.11309	226.0
[M+Na-2H]-	583.07391	223.4
[M]+	562.09869	225.3
[M]-	562.09979	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.10652

220.4

[M+Na]+

585.08846

229.1

[M-H]-

561.09196

224.0

[M+NH4]+

580.13306

227.6

[M+K]+

601.06240

224.6

[M+H-H2O]+

545.09650

215.9

[M+HCOO]-

607.09744

219.6

[M+CH3COO]-

621.11309

226.0

[M+Na-2H]-

583.07391

223.4

[M]+

562.09869

225.3

[M]-

562.09979

225.3

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

Schembl8818196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe