PubChemLite - Ethyl (2-{[{[(4-benzyl-1-piperidinyl)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate (C28H31N3O3S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)C(C2=CC=CC=C2)SC(=S)N3CCC(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O3S3/c1-2-34-24(32)18-23-19-36-27(29-23)30-26(33)25(22-11-7-4-8-12-22)37-28(35)31-15-13-21(14-16-31)17-20-9-5-3-6-10-20/h3-12,19,21,25H,2,13-18H2,1H3,(H,29,30,33)

InChIKey

HEFUNAAFYVVUMY-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-(4-benzylpiperidine-1-carbothioyl)sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

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]+	554.16008	224.7
[M+Na]+	576.14202	226.0
[M-H]-	552.14552	231.2
[M+NH4]+	571.18662	228.1
[M+K]+	592.11596	217.7
[M+H-H2O]+	536.15006	216.2
[M+HCOO]-	598.15100	224.3
[M+CH3COO]-	612.16665	228.1
[M+Na-2H]-	574.12747	219.7
[M]+	553.15225	224.0
[M]-	553.15335	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.16008

224.7

[M+Na]+

576.14202

226.0

[M-H]-

552.14552

231.2

[M+NH4]+

571.18662

228.1

[M+K]+

592.11596

217.7

[M+H-H2O]+

536.15006

216.2

[M+HCOO]-

598.15100

224.3

[M+CH3COO]-

612.16665

228.1

[M+Na-2H]-

574.12747

219.7

[M]+

553.15225

224.0

[M]-

553.15335

224.0

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

Ethyl (2-{[{[(4-benzyl-1-piperidinyl)carbonothioyl]thio}(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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