PubChemLite - Chembl361420 (C28H25NO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25NO6S2/c30-18-24(21-9-5-2-6-10-21)35-23-15-20(16-25-27(33)29(17-26(31)32)28(36)37-25)11-12-22(23)34-14-13-19-7-3-1-4-8-19/h1-12,15-16,24,30H,13-14,17-18H2,(H,31,32)/b25-16-

InChIKey

LIXVFUFBYFQXDV-XYGWBWBKSA-N

Compound name

2-[(5Z)-5-[[3-(2-hydroxy-1-phenylethoxy)-4-(2-phenylethoxy)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]+	536.11958	225.0
[M+Na]+	558.10152	228.6
[M-H]-	534.10502	232.5
[M+NH4]+	553.14612	229.2
[M+K]+	574.07546	221.0
[M+H-H2O]+	518.10956	216.3
[M+HCOO]-	580.11050	230.9
[M+CH3COO]-	594.12615	237.8
[M+Na-2H]-	556.08697	218.6
[M]+	535.11175	228.2
[M]-	535.11285	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.11958

225.0

[M+Na]+

558.10152

228.6

[M-H]-

534.10502

232.5

[M+NH4]+

553.14612

229.2

[M+K]+

574.07546

221.0

[M+H-H2O]+

518.10956

216.3

[M+HCOO]-

580.11050

230.9

[M+CH3COO]-

594.12615

237.8

[M+Na-2H]-

556.08697

218.6

[M]+

535.11175

228.2

[M]-

535.11285

228.2

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

Chembl361420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe