PubChemLite - 2-[(5z)-5-[[3-benzyloxy-4-[2-(3,5-dimethylphenyl)ethoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid (C29H27NO5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)CCOC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=CC=C4)C

InChI

InChI=1S/C29H27NO5S2/c1-19-12-20(2)14-23(13-19)10-11-34-24-9-8-22(15-25(24)35-18-21-6-4-3-5-7-21)16-26-28(33)30(17-27(31)32)29(36)37-26/h3-9,12-16H,10-11,17-18H2,1-2H3,(H,31,32)/b26-16-

InChIKey

AGMMKQVAVQHGDO-QQXSKIMKSA-N

Compound name

2-[(5Z)-5-[[4-[2-(3,5-dimethylphenyl)ethoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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]+	534.14034	227.7
[M+Na]+	556.12228	233.7
[M-H]-	532.12578	237.1
[M+NH4]+	551.16688	233.5
[M+K]+	572.09622	225.3
[M+H-H2O]+	516.13032	218.7
[M+HCOO]-	578.13126	235.4
[M+CH3COO]-	592.14691	242.2
[M+Na-2H]-	554.10773	220.1
[M]+	533.13251	232.9
[M]-	533.13361	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14034

227.7

[M+Na]+

556.12228

233.7

[M-H]-

532.12578

237.1

[M+NH4]+

551.16688

233.5

[M+K]+

572.09622

225.3

[M+H-H2O]+

516.13032

218.7

[M+HCOO]-

578.13126

235.4

[M+CH3COO]-

592.14691

242.2

[M+Na-2H]-

554.10773

220.1

[M]+

533.13251

232.9

[M]-

533.13361

232.9

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

2-[(5z)-5-[[3-benzyloxy-4-[2-(3,5-dimethylphenyl)ethoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe