PubChemLite - Ar-c-89855 (C23H31N3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CCOCCNS(=O)(=O)CCCNCCC2=C3C(=C(C=C2)O)NC(=O)S3

InChI

InChI=1S/C23H31N3O5S2/c1-17-3-5-18(6-4-17)10-14-31-15-13-25-33(29,30)16-2-11-24-12-9-19-7-8-20(27)21-22(19)32-23(28)26-21/h3-8,24-25,27H,2,9-16H2,1H3,(H,26,28)

InChIKey

FIDWUJWRKJJJLL-UHFFFAOYSA-N

Compound name

3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]-N-[2-[2-(4-methylphenyl)ethoxy]ethyl]propane-1-sulfonamide

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]+	494.17778	212.2
[M+Na]+	516.15972	217.7
[M-H]-	492.16322	214.8
[M+NH4]+	511.20432	219.7
[M+K]+	532.13366	209.4
[M+H-H2O]+	476.16776	204.4
[M+HCOO]-	538.16870	222.6
[M+CH3COO]-	552.18435	235.1
[M+Na-2H]-	514.14517	214.4
[M]+	493.16995	219.8
[M]-	493.17105	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.17778

212.2

[M+Na]+

516.15972

217.7

[M-H]-

492.16322

214.8

[M+NH4]+

511.20432

219.7

[M+K]+

532.13366

209.4

[M+H-H2O]+

476.16776

204.4

[M+HCOO]-

538.16870

222.6

[M+CH3COO]-

552.18435

235.1

[M+Na-2H]-

514.14517

214.4

[M]+

493.16995

219.8

[M]-

493.17105

219.8

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

Ar-c-89855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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