PubChemLite - Chembl396311 (C29H30N6O8S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=CC=C1)NS(=O)(=O)NC2=CC3=C(C=C2)NC(=NS3(=O)=O)C4=C(C5=C(N=CC=C5)N(C4=O)CCC(C)C)O

InChI

InChI=1S/C29H30N6O8S2/c1-4-43-29(38)18-7-5-8-19(15-18)32-45(41,42)33-20-10-11-22-23(16-20)44(39,40)34-26(31-22)24-25(36)21-9-6-13-30-27(21)35(28(24)37)14-12-17(2)3/h5-11,13,15-17,32-33,36H,4,12,14H2,1-3H3,(H,31,34)

InChIKey

GRZKXPSZKNKAJY-UHFFFAOYSA-N

Compound name

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

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]+	655.16398	240.5
[M+Na]+	677.14592	245.0
[M-H]-	653.14942	242.4
[M+NH4]+	672.19052	237.0
[M+K]+	693.11986	239.2
[M+H-H2O]+	637.15396	230.8
[M+HCOO]-	699.15490	241.1
[M+CH3COO]-	713.17055	266.9
[M+Na-2H]-	675.13137	248.2
[M]+	654.15615	246.7
[M]-	654.15725	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.16398

240.5

[M+Na]+

677.14592

245.0

[M-H]-

653.14942

242.4

[M+NH4]+

672.19052

237.0

[M+K]+

693.11986

239.2

[M+H-H2O]+

637.15396

230.8

[M+HCOO]-

699.15490

241.1

[M+CH3COO]-

713.17055

266.9

[M+Na-2H]-

675.13137

248.2

[M]+

654.15615

246.7

[M]-

654.15725

246.7

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

Chembl396311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe