PubChemLite - Chembl564807 (C23H25N5O6S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N)OC1=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/C23H25N5O6S/c1-12(2)8-10-28-22-15(5-4-9-25-22)19(29)18(23(28)31)21-26-16-7-6-14(34-13(3)20(24)30)11-17(16)35(32,33)27-21/h4-7,9,11-13,29H,8,10H2,1-3H3,(H2,24,30)(H,26,27)/t13-/m1/s1

InChIKey

GEKLXTGNSSTSCT-CYBMUJFWSA-N

Compound name

(2R)-2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]propanamide

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]+	500.15984	213.5
[M+Na]+	522.14178	221.1
[M-H]-	498.14528	213.8
[M+NH4]+	517.18638	217.1
[M+K]+	538.11572	215.6
[M+H-H2O]+	482.14982	204.2
[M+HCOO]-	544.15076	218.2
[M+CH3COO]-	558.16641	241.0
[M+Na-2H]-	520.12723	214.7
[M]+	499.15201	218.0
[M]-	499.15311	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15984

213.5

[M+Na]+

522.14178

221.1

[M-H]-

498.14528

213.8

[M+NH4]+

517.18638

217.1

[M+K]+

538.11572

215.6

[M+H-H2O]+

482.14982

204.2

[M+HCOO]-

544.15076

218.2

[M+CH3COO]-

558.16641

241.0

[M+Na-2H]-

520.12723

214.7

[M]+

499.15201

218.0

[M]-

499.15311

218.0

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

Chembl564807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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