PubChemLite - Chembl210854 (C24H25N7O8S2)

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)NC(=O)OCCC#N)O

InChI

InChI=1S/C24H25N7O8S2/c1-14(2)8-11-31-22-16(5-3-10-26-22)20(32)19(23(31)33)21-27-17-7-6-15(13-18(17)40(35,36)29-21)28-41(37,38)30-24(34)39-12-4-9-25/h3,5-7,10,13-14,28,32H,4,8,11-12H2,1-2H3,(H,27,29)(H,30,34)

InChIKey

SHZGGQLSBNQZLM-UHFFFAOYSA-N

Compound name

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

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]+	604.12788	239.6
[M+Na]+	626.10982	245.9
[M-H]-	602.11332	237.4
[M+NH4]+	621.15442	238.0
[M+K]+	642.08376	240.2
[M+H-H2O]+	586.11786	225.3
[M+HCOO]-	648.11880	237.8
[M+CH3COO]-	662.13445	260.0
[M+Na-2H]-	624.09527	244.6
[M]+	603.12005	239.7
[M]-	603.12115	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.12788

239.6

[M+Na]+

626.10982

245.9

[M-H]-

602.11332

237.4

[M+NH4]+

621.15442

238.0

[M+K]+

642.08376

240.2

[M+H-H2O]+

586.11786

225.3

[M+HCOO]-

648.11880

237.8

[M+CH3COO]-

662.13445

260.0

[M+Na-2H]-

624.09527

244.6

[M]+

603.12005

239.7

[M]-

603.12115

239.7

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

Chembl210854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe