PubChemLite - Chembl401400 (C23H31N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N)CCC(C)C

InChI

InChI=1S/C23H31N5O6S/c1-13(2)5-7-17-21(30)20(23(31)28(26-17)10-9-14(3)4)22-25-16-8-6-15(34-12-19(24)29)11-18(16)35(32,33)27-22/h6,8,11,13-14,30H,5,7,9-10,12H2,1-4H3,(H2,24,29)(H,25,27)

InChIKey

TVMLURDPICUGHV-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2,6-bis(3-methylbutyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	506.20678	216.1
[M+Na]+	528.18872	222.6
[M-H]-	504.19222	215.3
[M+NH4]+	523.23332	218.9
[M+K]+	544.16266	217.2
[M+H-H2O]+	488.19676	207.2
[M+HCOO]-	550.19770	221.3
[M+CH3COO]-	564.21335	242.6
[M+Na-2H]-	526.17417	213.9
[M]+	505.19895	221.7
[M]-	505.20005	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20678

216.1

[M+Na]+

528.18872

222.6

[M-H]-

504.19222

215.3

[M+NH4]+

523.23332

218.9

[M+K]+

544.16266

217.2

[M+H-H2O]+

488.19676

207.2

[M+HCOO]-

550.19770

221.3

[M+CH3COO]-

564.21335

242.6

[M+Na-2H]-

526.17417

213.9

[M]+

505.19895

221.7

[M]-

505.20005

221.7

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

Chembl401400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe