PubChemLite - Chembl399449 (C23H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)CCC(C)C

InChI

InChI=1S/C23H25N5O6S2/c1-12(2)6-8-28-23(31)18(20(30)19(26-28)21-13(3)7-9-35-21)22-25-15-5-4-14(34-11-17(24)29)10-16(15)36(32,33)27-22/h4-5,7,9-10,12,30H,6,8,11H2,1-3H3,(H2,24,29)(H,25,27)

InChIKey

YIUATDDYWMDFQG-UHFFFAOYSA-N

Compound name

2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-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]+	532.13191	216.7
[M+Na]+	554.11385	225.1
[M-H]-	530.11735	219.6
[M+NH4]+	549.15845	220.6
[M+K]+	570.08779	218.0
[M+H-H2O]+	514.12189	209.6
[M+HCOO]-	576.12283	220.3
[M+CH3COO]-	590.13848	242.5
[M+Na-2H]-	552.09930	214.8
[M]+	531.12408	222.9
[M]-	531.12518	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.13191

216.7

[M+Na]+

554.11385

225.1

[M-H]-

530.11735

219.6

[M+NH4]+

549.15845

220.6

[M+K]+

570.08779

218.0

[M+H-H2O]+

514.12189

209.6

[M+HCOO]-

576.12283

220.3

[M+CH3COO]-

590.13848

242.5

[M+Na-2H]-

552.09930

214.8

[M]+

531.12408

222.9

[M]-

531.12518

222.9

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

Chembl399449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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