PubChemLite - Chembl561465 (C20H23N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1S(=O)(=O)N=C(N2)C3=C(C4=CC=CC=C4N(C3=O)CCC(C)C)O)C

InChI

InChI=1S/C20H23N5O4S/c1-11(2)9-10-25-14-8-6-5-7-13(14)16(26)15(20(25)27)18-21-19-17(30(28,29)23-18)12(3)22-24(19)4/h5-8,11,26H,9-10H2,1-4H3,(H,21,23)

InChIKey

ANLVBIADHMEQAH-UHFFFAOYSA-N

Compound name

3-(5,7-dimethyl-1,1-dioxo-4H-pyrazolo[3,4-e][1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-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]+	430.15434	201.6
[M+Na]+	452.13628	215.0
[M-H]-	428.13978	203.2
[M+NH4]+	447.18088	210.6
[M+K]+	468.11022	207.3
[M+H-H2O]+	412.14432	193.6
[M+HCOO]-	474.14526	209.7
[M+CH3COO]-	488.16091	210.1
[M+Na-2H]-	450.12173	201.5
[M]+	429.14651	209.0
[M]-	429.14761	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.15434

201.6

[M+Na]+

452.13628

215.0

[M-H]-

428.13978

203.2

[M+NH4]+

447.18088

210.6

[M+K]+

468.11022

207.3

[M+H-H2O]+

412.14432

193.6

[M+HCOO]-

474.14526

209.7

[M+CH3COO]-

488.16091

210.1

[M+Na-2H]-

450.12173

201.5

[M]+

429.14651

209.0

[M]-

429.14761

209.0

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

Chembl561465

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe