PubChemLite - Chembl213509 (C20H21N5O4S)

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)N)O

InChI

InChI=1S/C20H21N5O4S/c1-11(2)7-9-25-19-13(4-3-8-22-19)17(26)16(20(25)27)18-23-14-6-5-12(21)10-15(14)30(28,29)24-18/h3-6,8,10-11,26H,7,9,21H2,1-2H3,(H,23,24)

InChIKey

LIAIDMKEYMNFLH-UHFFFAOYSA-N

Compound name

3-(7-amino-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

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]+	428.13872	199.6
[M+Na]+	450.12066	210.2
[M-H]-	426.12416	200.4
[M+NH4]+	445.16526	206.9
[M+K]+	466.09460	202.4
[M+H-H2O]+	410.12870	190.2
[M+HCOO]-	472.12964	206.9
[M+CH3COO]-	486.14529	206.8
[M+Na-2H]-	448.10611	202.7
[M]+	427.13089	202.1
[M]-	427.13199	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.13872

199.6

[M+Na]+

450.12066

210.2

[M-H]-

426.12416

200.4

[M+NH4]+

445.16526

206.9

[M+K]+

466.09460

202.4

[M+H-H2O]+

410.12870

190.2

[M+HCOO]-

472.12964

206.9

[M+CH3COO]-

486.14529

206.8

[M+Na-2H]-

448.10611

202.7

[M]+

427.13089

202.1

[M]-

427.13199

202.1

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

Chembl213509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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