PubChemLite - Chembl238644 (C23H26N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)N5CCC5)O

InChI

InChI=1S/C23H26N6O6S2/c1-14(2)8-12-29-22-16(5-3-9-24-22)20(30)19(23(29)31)21-25-17-7-6-15(13-18(17)36(32,33)27-21)26-37(34,35)28-10-4-11-28/h3,5-7,9,13-14,26,30H,4,8,10-12H2,1-2H3,(H,25,27)

InChIKey

GAKBUTSVONJIOS-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide

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]+	547.14278	222.5
[M+Na]+	569.12472	226.4
[M-H]-	545.12822	222.0
[M+NH4]+	564.16932	216.4
[M+K]+	585.09866	222.9
[M+H-H2O]+	529.13276	206.4
[M+HCOO]-	591.13370	220.0
[M+CH3COO]-	605.14935	245.5
[M+Na-2H]-	567.11017	226.0
[M]+	546.13495	233.2
[M]-	546.13605	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.14278

222.5

[M+Na]+

569.12472

226.4

[M-H]-

545.12822

222.0

[M+NH4]+

564.16932

216.4

[M+K]+

585.09866

222.9

[M+H-H2O]+

529.13276

206.4

[M+HCOO]-

591.13370

220.0

[M+CH3COO]-

605.14935

245.5

[M+Na-2H]-

567.11017

226.0

[M]+

546.13495

233.2

[M]-

546.13605

233.2

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

Chembl238644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe