PubChemLite - Schembl8815080 (C25H23FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4C5CC(C4N(C3=O)CC6=CC=C(C=C6)F)C=C5)O

InChI

InChI=1S/C25H23FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-9,11,14-15,20,22,28,31H,10,12H2,1H3,(H,27,29)

InChIKey

GMHCYGOFRHYNPV-UHFFFAOYSA-N

Compound name

N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-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]+	559.11158	222.6
[M+Na]+	581.09352	231.9
[M-H]-	557.09702	225.8
[M+NH4]+	576.13812	231.4
[M+K]+	597.06746	225.3
[M+H-H2O]+	541.10156	217.6
[M+HCOO]-	603.10250	223.3
[M+CH3COO]-	617.11815	228.3
[M+Na-2H]-	579.07897	225.3
[M]+	558.10375	227.3
[M]-	558.10485	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.11158

222.6

[M+Na]+

581.09352

231.9

[M-H]-

557.09702

225.8

[M+NH4]+

576.13812

231.4

[M+K]+

597.06746

225.3

[M+H-H2O]+

541.10156

217.6

[M+HCOO]-

603.10250

223.3

[M+CH3COO]-

617.11815

228.3

[M+Na-2H]-

579.07897

225.3

[M]+

558.10375

227.3

[M]-

558.10485

227.3

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

Schembl8815080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe