PubChemLite - Chembl181426 (C26H21NO5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCC4=CC=CC=C4

InChI

InChI=1S/C26H21NO5S2/c28-24(29)15-27-25(30)23(34-26(27)33)14-20-11-12-21(31-16-18-7-3-1-4-8-18)22(13-20)32-17-19-9-5-2-6-10-19/h1-14H,15-17H2,(H,28,29)/b23-14-

InChIKey

OOENNZREZDKUHB-UCQKPKSFSA-N

Compound name

2-[(5Z)-5-[[3,4-bis(phenylmethoxy)phenyl]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]+	492.09340	216.1
[M+Na]+	514.07534	222.2
[M-H]-	490.07884	225.5
[M+NH4]+	509.11994	223.2
[M+K]+	530.04928	214.1
[M+H-H2O]+	474.08338	207.4
[M+HCOO]-	536.08432	225.1
[M+CH3COO]-	550.09997	231.3
[M+Na-2H]-	512.06079	210.9
[M]+	491.08557	219.6
[M]-	491.08667	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.09340

216.1

[M+Na]+

514.07534

222.2

[M-H]-

490.07884

225.5

[M+NH4]+

509.11994

223.2

[M+K]+

530.04928

214.1

[M+H-H2O]+

474.08338

207.4

[M+HCOO]-

536.08432

225.1

[M+CH3COO]-

550.09997

231.3

[M+Na-2H]-

512.06079

210.9

[M]+

491.08557

219.6

[M]-

491.08667

219.6

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

Chembl181426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe