PubChemLite - Chembl214015 (C23H26N4O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C23H26N4O5S/c1-4-12-32-15-7-8-17-18(13-15)33(30,31)26-21(25-17)19-20(28)16-6-5-10-24-22(16)27(23(19)29)11-9-14(2)3/h5-8,10,13-14,28H,4,9,11-12H2,1-3H3,(H,25,26)

InChIKey

VSASKSJBZMWMNN-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-7-propoxy-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

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]+	471.16966	210.8
[M+Na]+	493.15160	220.3
[M-H]-	469.15510	211.5
[M+NH4]+	488.19620	216.6
[M+K]+	509.12554	213.2
[M+H-H2O]+	453.15964	200.6
[M+HCOO]-	515.16058	216.8
[M+CH3COO]-	529.17623	217.2
[M+Na-2H]-	491.13705	212.8
[M]+	470.16183	217.0
[M]-	470.16293	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16966

210.8

[M+Na]+

493.15160

220.3

[M-H]-

469.15510

211.5

[M+NH4]+

488.19620

216.6

[M+K]+

509.12554

213.2

[M+H-H2O]+

453.15964

200.6

[M+HCOO]-

515.16058

216.8

[M+CH3COO]-

529.17623

217.2

[M+Na-2H]-

491.13705

212.8

[M]+

470.16183

217.0

[M]-

470.16293

217.0

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

Chembl214015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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