PubChemLite - Chembl382997 (C27H26N6O8S2)

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)NC5=CC=CC(=C5)C(=O)O)O

InChI

InChI=1S/C27H26N6O8S2/c1-15(2)10-12-33-25-19(7-4-11-28-25)23(34)22(26(33)35)24-29-20-9-8-18(14-21(20)42(38,39)32-24)31-43(40,41)30-17-6-3-5-16(13-17)27(36)37/h3-9,11,13-15,30-31,34H,10,12H2,1-2H3,(H,29,32)(H,36,37)

InChIKey

XRXJEZBISZPUIA-UHFFFAOYSA-N

Compound name

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]benzoic acid

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]+	627.13265	232.1
[M+Na]+	649.11459	237.1
[M-H]-	625.11809	233.2
[M+NH4]+	644.15919	229.1
[M+K]+	665.08853	230.9
[M+H-H2O]+	609.12263	223.3
[M+HCOO]-	671.12357	232.0
[M+CH3COO]-	685.13922	260.8
[M+Na-2H]-	647.10004	240.4
[M]+	626.12482	236.4
[M]-	626.12592	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.13265

232.1

[M+Na]+

649.11459

237.1

[M-H]-

625.11809

233.2

[M+NH4]+

644.15919

229.1

[M+K]+

665.08853

230.9

[M+H-H2O]+

609.12263

223.3

[M+HCOO]-

671.12357

232.0

[M+CH3COO]-

685.13922

260.8

[M+Na-2H]-

647.10004

240.4

[M]+

626.12482

236.4

[M]-

626.12592

236.4

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

Chembl382997

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe