PubChemLite - Chembl252010 (C22H29N5O6S)

Structural Information

Molecular Formula

SMILES

CCCCC1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N)CCC(C)C

InChI

InChI=1S/C22H29N5O6S/c1-4-5-6-16-20(29)19(22(30)27(25-16)10-9-13(2)3)21-24-15-8-7-14(33-12-18(23)28)11-17(15)34(31,32)26-21/h7-8,11,13,29H,4-6,9-10,12H2,1-3H3,(H2,23,28)(H,24,26)

InChIKey

VNMHSABXMYDRHT-UHFFFAOYSA-N

Compound name

2-[[3-[6-butyl-5-hydroxy-2-(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]+	492.19115	213.0
[M+Na]+	514.17309	220.4
[M-H]-	490.17659	212.4
[M+NH4]+	509.21769	216.5
[M+K]+	530.14703	214.4
[M+H-H2O]+	474.18113	203.9
[M+HCOO]-	536.18207	219.5
[M+CH3COO]-	550.19772	238.8
[M+Na-2H]-	512.15854	212.0
[M]+	491.18332	218.8
[M]-	491.18442	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.19115

213.0

[M+Na]+

514.17309

220.4

[M-H]-

490.17659

212.4

[M+NH4]+

509.21769

216.5

[M+K]+

530.14703

214.4

[M+H-H2O]+

474.18113

203.9

[M+HCOO]-

536.18207

219.5

[M+CH3COO]-

550.19772

238.8

[M+Na-2H]-

512.15854

212.0

[M]+

491.18332

218.8

[M]-

491.18442

218.8

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

Chembl252010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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