PubChemLite - 33006-80-3 (C21H17N3O6S4)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC=C2SC1=CC=C3C(=O)N(C(=C4C(=O)N(C(=S)S4)CC(=O)O)S3)CC(=O)O

InChI

InChI=1S/C21H17N3O6S4/c1-2-22-11-5-3-4-6-12(11)32-14(22)8-7-13-18(29)23(9-15(25)26)20(33-13)17-19(30)24(10-16(27)28)21(31)34-17/h3-8H,2,9-10H2,1H3,(H,25,26)(H,27,28)

InChIKey

OIVXXGLSVHGVOJ-UHFFFAOYSA-N

Compound name

2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-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]+	536.00728	222.5
[M+Na]+	557.98922	231.4
[M-H]-	533.99272	225.9
[M+NH4]+	553.03382	230.4
[M+K]+	573.96316	221.8
[M+H-H2O]+	517.99726	222.2
[M+HCOO]-	579.99820	217.9
[M+CH3COO]-	594.01385	233.8
[M+Na-2H]-	555.97467	215.1
[M]+	534.99945	224.6
[M]-	535.00055	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.00728

222.5

[M+Na]+

557.98922

231.4

[M-H]-

533.99272

225.9

[M+NH4]+

553.03382

230.4

[M+K]+

573.96316

221.8

[M+H-H2O]+

517.99726

222.2

[M+HCOO]-

579.99820

217.9

[M+CH3COO]-

594.01385

233.8

[M+Na-2H]-

555.97467

215.1

[M]+

534.99945

224.6

[M]-

535.00055

224.6

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

33006-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe