PubChemLite - Chembl516253 (C22H30N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2CCCCC2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O

InChI

InChI=1S/C22H30N4O6S2/c1-13(2)10-11-26-17-7-5-4-6-15(17)20(27)19(22(26)28)21-23-16-9-8-14(24-33(3,29)30)12-18(16)34(31,32)25-21/h8-9,12-13,15,17,24,27H,4-7,10-11H2,1-3H3,(H,23,25)

InChIKey

VDOHZTYEUXWZCP-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-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]+	511.16796	210.9
[M+Na]+	533.14990	215.4
[M-H]-	509.15340	209.8
[M+NH4]+	528.19450	215.6
[M+K]+	549.12384	209.1
[M+H-H2O]+	493.15794	203.8
[M+HCOO]-	555.15888	207.8
[M+CH3COO]-	569.17453	239.0
[M+Na-2H]-	531.13535	213.9
[M]+	510.16013	211.3
[M]-	510.16123	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16796

210.9

[M+Na]+

533.14990

215.4

[M-H]-

509.15340

209.8

[M+NH4]+

528.19450

215.6

[M+K]+

549.12384

209.1

[M+H-H2O]+

493.15794

203.8

[M+HCOO]-

555.15888

207.8

[M+CH3COO]-

569.17453

239.0

[M+Na-2H]-

531.13535

213.9

[M]+

510.16013

211.3

[M]-

510.16123

211.3

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

Chembl516253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe