PubChemLite - Chembl265924 (C21H27N5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27N5O6S2/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/h6-7,10-12,24,27H,8-9H2,1-5H3,(H,22,25)

InChIKey

IDHBGABCBBMSGD-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(2-methylprop-1-enyl)-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]+	510.14758	212.5
[M+Na]+	532.12952	220.0
[M-H]-	508.13302	211.6
[M+NH4]+	527.17412	215.5
[M+K]+	548.10346	212.5
[M+H-H2O]+	492.13756	205.3
[M+HCOO]-	554.13850	213.4
[M+CH3COO]-	568.15415	238.6
[M+Na-2H]-	530.11497	214.4
[M]+	509.13975	217.5
[M]-	509.14085	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14758

212.5

[M+Na]+

532.12952

220.0

[M-H]-

508.13302

211.6

[M+NH4]+

527.17412

215.5

[M+K]+

548.10346

212.5

[M+H-H2O]+

492.13756

205.3

[M+HCOO]-

554.13850

213.4

[M+CH3COO]-

568.15415

238.6

[M+Na-2H]-

530.11497

214.4

[M]+

509.13975

217.5

[M]-

509.14085

217.5

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

Chembl265924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe