PubChemLite - Chembl369345 (C28H25NO5S2)

Structural Information

Molecular Formula

SMILES

C[C@H](COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O)OCC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)17-33-23-13-12-21(14-24(23)34-18-20-8-4-2-5-9-20)15-25-27(32)29(16-26(30)31)28(35)36-25/h2-15,19H,16-18H2,1H3,(H,30,31)/b25-15-/t19-/m1/s1

InChIKey

MFCHSBDIWCBMFE-MGKUZBKYSA-N

Compound name

2-[(5Z)-4-oxo-5-[[3-phenylmethoxy-4-[(2S)-2-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]+	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.

Chembl369345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe