PubChemLite - Chembl479802 (C25H27N3O6S)

Structural Information

Molecular Formula

SMILES

CCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)O)CCC

InChI

InChI=1S/C25H27N3O6S/c1-3-11-25(12-4-2)17-8-6-5-7-16(17)22(30)21(23(25)31)24-27-18-10-9-15(34-14-20(26)29)13-19(18)35(32,33)28-24/h5-10,13,30H,3-4,11-12,14H2,1-2H3,(H2,26,29)(H,27,28)

InChIKey

PHAGXBLHKWJKCO-UHFFFAOYSA-N

Compound name

2-[[3-(1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	498.16933	213.8
[M+Na]+	520.15127	221.4
[M-H]-	496.15477	215.7
[M+NH4]+	515.19587	222.3
[M+K]+	536.12521	215.4
[M+H-H2O]+	480.15931	204.8
[M+HCOO]-	542.16025	220.9
[M+CH3COO]-	556.17590	239.2
[M+Na-2H]-	518.13672	216.4
[M]+	497.16150	218.3
[M]-	497.16260	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.16933

213.8

[M+Na]+

520.15127

221.4

[M-H]-

496.15477

215.7

[M+NH4]+

515.19587

222.3

[M+K]+

536.12521

215.4

[M+H-H2O]+

480.15931

204.8

[M+HCOO]-

542.16025

220.9

[M+CH3COO]-

556.17590

239.2

[M+Na-2H]-

518.13672

216.4

[M]+

497.16150

218.3

[M]-

497.16260

218.3

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

Chembl479802

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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