PubChemLite - Chembl410687 (C21H29N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)CC(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C

InChI

InChI=1S/C21H29N5O6S2/c1-12(2)8-9-26-21(28)18(19(27)16(23-26)10-13(3)4)20-22-15-7-6-14(24-33(5,29)30)11-17(15)34(31,32)25-20/h6-7,11-13,24,27H,8-10H2,1-5H3,(H,22,25)

InChIKey

SWHQWGOKROXBKD-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(2-methylpropyl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	512.16318	212.4
[M+Na]+	534.14512	219.6
[M-H]-	510.14862	211.5
[M+NH4]+	529.18972	215.4
[M+K]+	550.11906	212.7
[M+H-H2O]+	494.15316	205.2
[M+HCOO]-	556.15410	213.2
[M+CH3COO]-	570.16975	239.8
[M+Na-2H]-	532.13057	214.4
[M]+	511.15535	218.2
[M]-	511.15645	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16318

212.4

[M+Na]+

534.14512

219.6

[M-H]-

510.14862

211.5

[M+NH4]+

529.18972

215.4

[M+K]+

550.11906

212.7

[M+H-H2O]+

494.15316

205.2

[M+HCOO]-

556.15410

213.2

[M+CH3COO]-

570.16975

239.8

[M+Na-2H]-

532.13057

214.4

[M]+

511.15535

218.2

[M]-

511.15645

218.2

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

Chembl410687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe