PubChemLite - Chembl379974 (C22H20FN3O5S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)OC1=C2C(=C(C3=C1C=CC=N3)O)C(=O)N(C24CC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C22H20FN3O5S/c1-25(2)32(29,30)31-20-15-4-3-11-24-18(15)19(27)16-17(20)22(9-10-22)26(21(16)28)12-13-5-7-14(23)8-6-13/h3-8,11,27H,9-10,12H2,1-2H3

InChIKey

UYXRWKBJDQYPRT-UHFFFAOYSA-N

Compound name

[7'-[(4-fluorophenyl)methyl]-9'-hydroxy-8'-oxospiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-5'-yl] N,N-dimethylsulfamate

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]+	458.11806	205.6
[M+Na]+	480.10000	216.9
[M-H]-	456.10350	212.7
[M+NH4]+	475.14460	213.2
[M+K]+	496.07394	211.0
[M+H-H2O]+	440.10804	198.2
[M+HCOO]-	502.10898	216.7
[M+CH3COO]-	516.12463	214.1
[M+Na-2H]-	478.08545	208.6
[M]+	457.11023	214.4
[M]-	457.11133	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.11806

205.6

[M+Na]+

480.10000

216.9

[M-H]-

456.10350

212.7

[M+NH4]+

475.14460

213.2

[M+K]+

496.07394

211.0

[M+H-H2O]+

440.10804

198.2

[M+HCOO]-

502.10898

216.7

[M+CH3COO]-

516.12463

214.1

[M+Na-2H]-

478.08545

208.6

[M]+

457.11023

214.4

[M]-

457.11133

214.4

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

Chembl379974

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe