PubChemLite - Chembl379184 (C25H28N6O10S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC(=O)NS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)CCC(C)C)O

InChI

InChI=1S/C25H28N6O10S2/c1-4-40-19(32)13-41-25(35)30-43(38,39)28-15-7-8-17-18(12-15)42(36,37)29-22(27-17)20-21(33)16-6-5-10-26-23(16)31(24(20)34)11-9-14(2)3/h5-8,10,12,14,28,33H,4,9,11,13H2,1-3H3,(H,27,29)(H,30,35)

InChIKey

SREIDFYOJGQUEB-UHFFFAOYSA-N

Compound name

ethyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoylcarbamoyloxy]acetate

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]+	637.13814	231.7
[M+Na]+	659.12008	234.9
[M-H]-	635.12358	230.5
[M+NH4]+	654.16468	228.9
[M+K]+	675.09402	231.5
[M+H-H2O]+	619.12812	223.8
[M+HCOO]-	681.12906	231.9
[M+CH3COO]-	695.14471	261.9
[M+Na-2H]-	657.10553	239.7
[M]+	636.13031	240.2
[M]-	636.13141	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.13814

231.7

[M+Na]+

659.12008

234.9

[M-H]-

635.12358

230.5

[M+NH4]+

654.16468

228.9

[M+K]+

675.09402

231.5

[M+H-H2O]+

619.12812

223.8

[M+HCOO]-

681.12906

231.9

[M+CH3COO]-

695.14471

261.9

[M+Na-2H]-

657.10553

239.7

[M]+

636.13031

240.2

[M]-

636.13141

240.2

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

Chembl379184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe