PubChemLite - 21494-81-5 (C20H32N2O6S4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(N(C(=S)S1)CCCCCCN2C(=S)SC(C2(C)O)C(=O)OCC)(C)O

InChI

InChI=1S/C20H32N2O6S4/c1-5-27-15(23)13-19(3,25)21(17(29)31-13)11-9-7-8-10-12-22-18(30)32-14(20(22,4)26)16(24)28-6-2/h13-14,25-26H,5-12H2,1-4H3

InChIKey

MFXZNPCOELMKBI-UHFFFAOYSA-N

Compound name

ethyl 3-[6-(5-ethoxycarbonyl-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidine-5-carboxylate

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]+	525.12158	205.5
[M+Na]+	547.10352	208.5
[M-H]-	523.10702	202.4
[M+NH4]+	542.14812	214.9
[M+K]+	563.07746	201.0
[M+H-H2O]+	507.11156	204.4
[M+HCOO]-	569.11250	196.8
[M+CH3COO]-	583.12815	233.5
[M+Na-2H]-	545.08897	202.0
[M]+	524.11375	209.2
[M]-	524.11485	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.12158

205.5

[M+Na]+

547.10352

208.5

[M-H]-

523.10702

202.4

[M+NH4]+

542.14812

214.9

[M+K]+

563.07746

201.0

[M+H-H2O]+

507.11156

204.4

[M+HCOO]-

569.11250

196.8

[M+CH3COO]-

583.12815

233.5

[M+Na-2H]-

545.08897

202.0

[M]+

524.11375

209.2

[M]-

524.11485

209.2

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

21494-81-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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