PubChemLite - Chembl182293 (C28H25NO5S2)

Structural Information

Molecular Formula

SMILES

CC(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/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)34-24-16-21(17-25-27(32)29(18-26(30)31)28(35)36-25)12-13-23(24)33-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H,30,31)/b25-17-

InChIKey

FFYJVTLTZYPAAB-UQQQWYQISA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)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]+	520.12471	223.5
[M+Na]+	542.10665	228.1
[M-H]-	518.11015	232.5
[M+NH4]+	537.15125	229.2
[M+K]+	558.08059	220.4
[M+H-H2O]+	502.11469	214.6
[M+HCOO]-	564.11563	230.7
[M+CH3COO]-	578.13128	237.7
[M+Na-2H]-	540.09210	216.7
[M]+	519.11688	227.1
[M]-	519.11798	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12471

223.5

[M+Na]+

542.10665

228.1

[M-H]-

518.11015

232.5

[M+NH4]+

537.15125

229.2

[M+K]+

558.08059

220.4

[M+H-H2O]+

502.11469

214.6

[M+HCOO]-

564.11563

230.7

[M+CH3COO]-

578.13128

237.7

[M+Na-2H]-

540.09210

216.7

[M]+

519.11688

227.1

[M]-

519.11798

227.1

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

Chembl182293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe