PubChemLite - 1-piperazineacetamide, n-[3-[3-chloro-4-[[2-[[1-[2-chloro-3-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]- (C30H35BrCl2N8O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H35BrCl2N8O2S/c1-29(2,3)20-15-21(31)27(33)24(16-20)41-28(37-38-39-41)44-18-26(43)35-23-7-6-19(14-22(23)32)8-9-30(4,5)36-25(42)17-40-12-10-34-11-13-40/h6-7,14-16,34H,10-13,17-18H2,1-5H3,(H,35,43)(H,36,42)

InChIKey

ZPWZCPOTFQBYLO-UHFFFAOYSA-N

Compound name

N-[4-[4-[[2-[1-(3-bromo-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]+	721.12368	240.1
[M+Na]+	743.10562	247.5
[M-H]-	719.10912	240.9
[M+NH4]+	738.15022	237.1
[M+K]+	759.07956	232.1
[M+H-H2O]+	703.11366	229.4
[M+HCOO]-	765.11460	230.7
[M+CH3COO]-	779.13025	265.2
[M+Na-2H]-	741.09107	236.0
[M]+	720.11585	251.4
[M]-	720.11695	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.12368

240.1

[M+Na]+

743.10562

247.5

[M-H]-

719.10912

240.9

[M+NH4]+

738.15022

237.1

[M+K]+

759.07956

232.1

[M+H-H2O]+

703.11366

229.4

[M+HCOO]-

765.11460

230.7

[M+CH3COO]-

779.13025

265.2

[M+Na-2H]-

741.09107

236.0

[M]+

720.11585

251.4

[M]-

720.11695

251.4

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-3-bromo-5-(tert-butyl)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