PubChemLite - 23509-81-1 (C16H24N2O6S4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(N(C(=S)S1)CCN2C(=S)SC(C2(C)O)C(=O)OCC)(C)O

InChI

InChI=1S/C16H24N2O6S4/c1-5-23-11(19)9-15(3,21)17(13(25)27-9)7-8-18-14(26)28-10(16(18,4)22)12(20)24-6-2/h9-10,21-22H,5-8H2,1-4H3

InChIKey

FONUDMIOOCPPCQ-UHFFFAOYSA-N

Compound name

ethyl 3-[2-(5-ethoxycarbonyl-4-hydroxy-4-methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)ethyl]-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]+	469.05901	193.1
[M+Na]+	491.04095	197.7
[M-H]-	467.04445	190.7
[M+NH4]+	486.08555	204.5
[M+K]+	507.01489	190.8
[M+H-H2O]+	451.04899	192.4
[M+HCOO]-	513.04993	185.3
[M+CH3COO]-	527.06558	223.4
[M+Na-2H]-	489.02640	190.5
[M]+	468.05118	195.6
[M]-	468.05228	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.05901

193.1

[M+Na]+

491.04095

197.7

[M-H]-

467.04445

190.7

[M+NH4]+

486.08555

204.5

[M+K]+

507.01489

190.8

[M+H-H2O]+

451.04899

192.4

[M+HCOO]-

513.04993

185.3

[M+CH3COO]-

527.06558

223.4

[M+Na-2H]-

489.02640

190.5

[M]+

468.05118

195.6

[M]-

468.05228

195.6

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

23509-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe