PubChemLite - Chembl568620 (C23H23FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4(CCC4)CN(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C23H23FN4O6S2/c1-35(31,32)26-16-7-8-17-18(11-16)36(33,34)27-21(25-17)19-20(29)23(9-2-10-23)13-28(22(19)30)12-14-3-5-15(24)6-4-14/h3-8,11,26,29H,2,9-10,12-13H2,1H3,(H,25,27)

InChIKey

GQPRONKBQGYUPV-UHFFFAOYSA-N

Compound name

N-[3-[6-[(4-fluorophenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-en-8-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]+	535.11158	216.1
[M+Na]+	557.09352	220.5
[M-H]-	533.09702	217.6
[M+NH4]+	552.13812	214.2
[M+K]+	573.06746	216.9
[M+H-H2O]+	517.10156	199.9
[M+HCOO]-	579.10250	215.0
[M+CH3COO]-	593.11815	240.9
[M+Na-2H]-	555.07897	220.0
[M]+	534.10375	223.6
[M]-	534.10485	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11158

216.1

[M+Na]+

557.09352

220.5

[M-H]-

533.09702

217.6

[M+NH4]+

552.13812

214.2

[M+K]+

573.06746

216.9

[M+H-H2O]+

517.10156

199.9

[M+HCOO]-

579.10250

215.0

[M+CH3COO]-

593.11815

240.9

[M+Na-2H]-

555.07897

220.0

[M]+

534.10375

223.6

[M]-

534.10485

223.6

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

Chembl568620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe