PubChemLite - Schembl6236264 (C24H25N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)OC)O

InChI

InChI=1S/C24H25N3O7S/c1-14(2)10-11-27-18-7-5-4-6-16(18)22(29)21(24(27)30)23-25-17-9-8-15(34-13-20(28)33-3)12-19(17)35(31,32)26-23/h4-9,12,14,29H,10-11,13H2,1-3H3,(H,25,26)

InChIKey

ZKZFMOGROZTAOB-UHFFFAOYSA-N

Compound name

methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetate

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]+	500.14861	213.9
[M+Na]+	522.13055	221.9
[M-H]-	498.13405	215.7
[M+NH4]+	517.17515	219.4
[M+K]+	538.10449	216.9
[M+H-H2O]+	482.13859	204.1
[M+HCOO]-	544.13953	220.2
[M+CH3COO]-	558.15518	236.7
[M+Na-2H]-	520.11600	215.4
[M]+	499.14078	221.5
[M]-	499.14188	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.14861

213.9

[M+Na]+

522.13055

221.9

[M-H]-

498.13405

215.7

[M+NH4]+

517.17515

219.4

[M+K]+

538.10449

216.9

[M+H-H2O]+

482.13859

204.1

[M+HCOO]-

544.13953

220.2

[M+CH3COO]-

558.15518

236.7

[M+Na-2H]-

520.11600

215.4

[M]+

499.14078

221.5

[M]-

499.14188

221.5

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

Schembl6236264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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