PubChemLite - Chembl367136 (C29H27NO5S2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC=CC=C1)OC2=C(C=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCCC4=CC=CC=C4

InChI

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

InChIKey

CMJYKZXPTDZKBJ-ITYLOYPMSA-N

Compound name

2-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)-3-(1-phenylpropoxy)phenyl]methylidene]-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	227.3
[M+Na]+	556.12228	231.5
[M-H]-	532.12578	236.1
[M+NH4]+	551.16688	232.5
[M+K]+	572.09622	223.6
[M+H-H2O]+	516.13032	218.2
[M+HCOO]-	578.13126	234.2
[M+CH3COO]-	592.14691	240.5
[M+Na-2H]-	554.10773	220.2
[M]+	533.13251	231.2
[M]-	533.13361	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14034

227.3

[M+Na]+

556.12228

231.5

[M-H]-

532.12578

236.1

[M+NH4]+

551.16688

232.5

[M+K]+

572.09622

223.6

[M+H-H2O]+

516.13032

218.2

[M+HCOO]-

578.13126

234.2

[M+CH3COO]-

592.14691

240.5

[M+Na-2H]-

554.10773

220.2

[M]+

533.13251

231.2

[M]-

533.13361

231.2

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

Chembl367136

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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