PubChemLite - Schembl6682368 (C25H27N3O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=CC=CC2=C1C(=C(C(=O)N2CCC(C)C)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C25H27N3O7S/c1-4-34-20(29)14-35-18-10-7-9-17-21(18)23(30)22(25(31)28(17)13-12-15(2)3)24-26-16-8-5-6-11-19(16)36(32,33)27-24/h5-11,15,30H,4,12-14H2,1-3H3,(H,26,27)

InChIKey

DEEYWLKISCZGNE-UHFFFAOYSA-N

Compound name

ethyl 2-[3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-5-yl]oxyacetate

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]+	514.16428	217.9
[M+Na]+	536.14622	225.5
[M-H]-	512.14972	219.5
[M+NH4]+	531.19082	222.8
[M+K]+	552.12016	220.3
[M+H-H2O]+	496.15426	207.9
[M+HCOO]-	558.15520	223.9
[M+CH3COO]-	572.17085	239.5
[M+Na-2H]-	534.13167	219.0
[M]+	513.15645	225.7
[M]-	513.15755	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.16428

217.9

[M+Na]+

536.14622

225.5

[M-H]-

512.14972

219.5

[M+NH4]+

531.19082

222.8

[M+K]+

552.12016

220.3

[M+H-H2O]+

496.15426

207.9

[M+HCOO]-

558.15520

223.9

[M+CH3COO]-

572.17085

239.5

[M+Na-2H]-

534.13167

219.0

[M]+

513.15645

225.7

[M]-

513.15755

225.7

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

Schembl6682368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe