PubChemLite - Chembl360014 (C23H20N2O5S2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C23H20N2O5S2/c1-14(11-15-5-3-2-4-6-15)12-19-21(28)25(23(31)32-19)10-9-20(27)24-16-7-8-18(26)17(13-16)22(29)30/h2-8,11-13,26H,9-10H2,1H3,(H,24,27)(H,29,30)/b14-11+,19-12-

InChIKey

OYELAKCKFJSWAV-JKLBGJETSA-N

Compound name

2-hydroxy-5-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]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]+	469.08864	209.3
[M+Na]+	491.07058	213.5
[M-H]-	467.07408	214.1
[M+NH4]+	486.11518	216.4
[M+K]+	507.04452	205.3
[M+H-H2O]+	451.07862	202.0
[M+HCOO]-	513.07956	215.1
[M+CH3COO]-	527.09521	228.9
[M+Na-2H]-	489.05603	202.3
[M]+	468.08081	209.4
[M]-	468.08191	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.08864

209.3

[M+Na]+

491.07058

213.5

[M-H]-

467.07408

214.1

[M+NH4]+

486.11518

216.4

[M+K]+

507.04452

205.3

[M+H-H2O]+

451.07862

202.0

[M+HCOO]-

513.07956

215.1

[M+CH3COO]-

527.09521

228.9

[M+Na-2H]-

489.05603

202.3

[M]+

468.08081

209.4

[M]-

468.08191

209.4

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

Chembl360014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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