PubChemLite - Ethyl (2-{[({[benzyl(ethyl)amino]carbonothioyl}thio)(phenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate (C25H27N3O3S3)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=CC=C1)C(=S)SC(C2=CC=CC=C2)C(=O)NC3=NC(=CS3)CC(=O)OCC

InChI

InChI=1S/C25H27N3O3S3/c1-3-28(16-18-11-7-5-8-12-18)25(32)34-22(19-13-9-6-10-14-19)23(30)27-24-26-20(17-33-24)15-21(29)31-4-2/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,26,27,30)

InChIKey

QLWDXSVIMHLCJW-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-[benzyl(ethyl)carbamothioyl]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]+	514.12874	220.5
[M+Na]+	536.11068	222.6
[M-H]-	512.11418	227.4
[M+NH4]+	531.15528	227.2
[M+K]+	552.08462	215.5
[M+H-H2O]+	496.11872	211.6
[M+HCOO]-	558.11966	225.3
[M+CH3COO]-	572.13531	242.2
[M+Na-2H]-	534.09613	217.1
[M]+	513.12091	224.4
[M]-	513.12201	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.12874

220.5

[M+Na]+

536.11068

222.6

[M-H]-

512.11418

227.4

[M+NH4]+

531.15528

227.2

[M+K]+

552.08462

215.5

[M+H-H2O]+

496.11872

211.6

[M+HCOO]-

558.11966

225.3

[M+CH3COO]-

572.13531

242.2

[M+Na-2H]-

534.09613

217.1

[M]+

513.12091

224.4

[M]-

513.12201

224.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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