PubChemLite - 1-piperazineacetamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]- (C30H36Cl2N8O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)CN4CCNCC4)Cl

InChI

InChI=1S/C30H36Cl2N8O2S/c1-29(2,3)21-7-8-22(31)25(17-21)40-28(36-37-38-40)43-19-27(42)34-24-9-6-20(16-23(24)32)10-11-30(4,5)35-26(41)18-39-14-12-33-13-15-39/h6-9,16-17,33H,12-15,18-19H2,1-5H3,(H,34,42)(H,35,41)

InChIKey

BYGFEISMJORNKT-UHFFFAOYSA-N

Compound name

N-[4-[4-[[2-[1-(5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]-2-piperazin-1-ylacetamide

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]+	643.21318	248.3
[M+Na]+	665.19512	252.1
[M-H]-	641.19862	247.1
[M+NH4]+	660.23972	243.0
[M+K]+	681.16906	243.2
[M+H-H2O]+	625.20316	230.2
[M+HCOO]-	687.20410	236.8
[M+CH3COO]-	701.21975	260.7
[M+Na-2H]-	663.18057	242.0
[M]+	642.20535	242.8
[M]-	642.20645	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.21318

248.3

[M+Na]+

665.19512

252.1

[M-H]-

641.19862

247.1

[M+NH4]+

660.23972

243.0

[M+K]+

681.16906

243.2

[M+H-H2O]+

625.20316

230.2

[M+HCOO]-

687.20410

236.8

[M+CH3COO]-

701.21975

260.7

[M+Na-2H]-

663.18057

242.0

[M]+

642.20535

242.8

[M]-

642.20645

242.8

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

1-piperazineacetamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-5-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe