PubChemLite - 2-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-thiazolidin-5-yl]acetic acid (C22H25NO6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N2C(SC(C2=O)CC(=O)O)C3=CC(=C(C=C3)O)OC)C(C)C)O

InChI

InChI=1S/C22H25NO6S/c1-11(2)14-9-15(12(3)7-17(14)25)23-21(28)19(10-20(26)27)30-22(23)13-5-6-16(24)18(8-13)29-4/h5-9,11,19,22,24-25H,10H2,1-4H3,(H,26,27)

InChIKey

OHSFUEHOHAMMFO-UHFFFAOYSA-N

Compound name

2-[2-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic 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]+	432.14754	199.9
[M+Na]+	454.12948	206.4
[M-H]-	430.13298	205.3
[M+NH4]+	449.17408	208.9
[M+K]+	470.10342	201.8
[M+H-H2O]+	414.13752	192.9
[M+HCOO]-	476.13846	209.3
[M+CH3COO]-	490.15411	224.7
[M+Na-2H]-	452.11493	191.8
[M]+	431.13971	203.9
[M]-	431.14081	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14754

199.9

[M+Na]+

454.12948

206.4

[M-H]-

430.13298

205.3

[M+NH4]+

449.17408

208.9

[M+K]+

470.10342

201.8

[M+H-H2O]+

414.13752

192.9

[M+HCOO]-

476.13846

209.3

[M+CH3COO]-

490.15411

224.7

[M+Na-2H]-

452.11493

191.8

[M]+

431.13971

203.9

[M]-

431.14081

203.9

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

2-[3-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-thiazolidin-5-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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