PubChemLite - Chembl368303 (C22H27N3O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)/C(=C/C3=CC(=C(C=C3)OC)OC)/SC2=S

InChI

InChI=1S/C22H27N3O6S2/c1-4-31-21(28)24-11-9-23(10-12-24)19(26)7-8-25-20(27)18(33-22(25)32)14-15-5-6-16(29-2)17(13-15)30-3/h5-6,13-14H,4,7-12H2,1-3H3/b18-14-

InChIKey

ZHNOAFZCOYUPEX-JXAWBTAJSA-N

Compound name

ethyl 4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-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]+	494.14140	214.0
[M+Na]+	516.12334	218.3
[M-H]-	492.12684	218.4
[M+NH4]+	511.16794	219.5
[M+K]+	532.09728	212.9
[M+H-H2O]+	476.13138	205.9
[M+HCOO]-	538.13232	216.9
[M+CH3COO]-	552.14797	234.0
[M+Na-2H]-	514.10879	205.1
[M]+	493.13357	217.9
[M]-	493.13467	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.14140

214.0

[M+Na]+

516.12334

218.3

[M-H]-

492.12684

218.4

[M+NH4]+

511.16794

219.5

[M+K]+

532.09728

212.9

[M+H-H2O]+

476.13138

205.9

[M+HCOO]-

538.13232

216.9

[M+CH3COO]-

552.14797

234.0

[M+Na-2H]-

514.10879

205.1

[M]+

493.13357

217.9

[M]-

493.13467

217.9

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

Chembl368303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe