PubChemLite - Chembl515943 (C21H30N6O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C21H30N6O6S2/c1-6-26(7-2)20-18(28)17(21(29)27(23-20)11-10-13(3)4)19-22-15-9-8-14(24-34(5,30)31)12-16(15)35(32,33)25-19/h8-9,12-13,24,28H,6-7,10-11H2,1-5H3,(H,22,25)

InChIKey

YXHWNTRXNUQAEO-UHFFFAOYSA-N

Compound name

N-[3-[6-(diethylamino)-5-hydroxy-2-(3-methylbutyl)-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]+	527.17408	215.5
[M+Na]+	549.15602	222.1
[M-H]-	525.15952	215.8
[M+NH4]+	544.20062	218.2
[M+K]+	565.12996	216.0
[M+H-H2O]+	509.16406	207.7
[M+HCOO]-	571.16500	218.6
[M+CH3COO]-	585.18065	247.0
[M+Na-2H]-	547.14147	219.1
[M]+	526.16625	222.2
[M]-	526.16735	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17408

215.5

[M+Na]+

549.15602

222.1

[M-H]-

525.15952

215.8

[M+NH4]+

544.20062

218.2

[M+K]+

565.12996

216.0

[M+H-H2O]+

509.16406

207.7

[M+HCOO]-

571.16500

218.6

[M+CH3COO]-

585.18065

247.0

[M+Na-2H]-

547.14147

219.1

[M]+

526.16625

222.2

[M]-

526.16735

222.2

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

Chembl515943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe