PubChemLite - Chembl214084 (C26H30N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)OC(C)(C)C)O

InChI

InChI=1S/C26H30N4O7S/c1-15(2)10-12-30-24-17(7-6-11-27-24)22(32)21(25(30)33)23-28-18-9-8-16(13-19(18)38(34,35)29-23)36-14-20(31)37-26(3,4)5/h6-9,11,13,15,32H,10,12,14H2,1-5H3,(H,28,29)

InChIKey

JZRJTXZRJNGADQ-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-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]+	543.19081	228.0
[M+Na]+	565.17275	235.2
[M-H]-	541.17625	228.4
[M+NH4]+	560.21735	230.5
[M+K]+	581.14669	230.5
[M+H-H2O]+	525.18079	218.3
[M+HCOO]-	587.18173	230.8
[M+CH3COO]-	601.19738	244.8
[M+Na-2H]-	563.15820	230.2
[M]+	542.18298	236.0
[M]-	542.18408	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19081

228.0

[M+Na]+

565.17275

235.2

[M-H]-

541.17625

228.4

[M+NH4]+

560.21735

230.5

[M+K]+

581.14669

230.5

[M+H-H2O]+

525.18079

218.3

[M+HCOO]-

587.18173

230.8

[M+CH3COO]-

601.19738

244.8

[M+Na-2H]-

563.15820

230.2

[M]+

542.18298

236.0

[M]-

542.18408

236.0

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

Chembl214084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe