PubChemLite - Chembl212417 (C22H22N4O7S)

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)O)O

InChI

InChI=1S/C22H22N4O7S/c1-12(2)7-9-26-21-14(4-3-8-23-21)19(29)18(22(26)30)20-24-15-6-5-13(33-11-17(27)28)10-16(15)34(31,32)25-20/h3-6,8,10,12,29H,7,9,11H2,1-2H3,(H,24,25)(H,27,28)

InChIKey

PUBSMRRYAFDRFE-UHFFFAOYSA-N

Compound name

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]acetic acid

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]+	487.12818	209.4
[M+Na]+	509.11012	217.9
[M-H]-	485.11362	209.0
[M+NH4]+	504.15472	213.3
[M+K]+	525.08406	212.1
[M+H-H2O]+	469.11816	200.0
[M+HCOO]-	531.11910	213.7
[M+CH3COO]-	545.13475	232.6
[M+Na-2H]-	507.09557	211.6
[M]+	486.12035	215.2
[M]-	486.12145	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.12818

209.4

[M+Na]+

509.11012

217.9

[M-H]-

485.11362

209.0

[M+NH4]+

504.15472

213.3

[M+K]+

525.08406

212.1

[M+H-H2O]+

469.11816

200.0

[M+HCOO]-

531.11910

213.7

[M+CH3COO]-

545.13475

232.6

[M+Na-2H]-

507.09557

211.6

[M]+

486.12035

215.2

[M]-

486.12145

215.2

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

Chembl212417

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe