PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(2-oxo-2-pyrrolidin-1-yl-ethoxy)but-1-ynyl]phenyl]acetamide (C30H34Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)N4CCCC4)Cl)Cl

InChI

InChI=1S/C30H34Cl2N6O3S/c1-29(2,3)21-9-11-25(23(32)17-21)38-28(34-35-36-38)42-19-26(39)33-24-10-8-20(16-22(24)31)12-13-30(4,5)41-18-27(40)37-14-6-7-15-37/h8-11,16-17H,6-7,14-15,18-19H2,1-5H3,(H,33,39)

InChIKey

DFRNJWWUNKZYSJ-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)but-1-ynyl]phenyl]acetamide

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]+	629.18628	251.0
[M+Na]+	651.16822	257.3
[M-H]-	627.17172	253.5
[M+NH4]+	646.21282	250.2
[M+K]+	667.14216	249.3
[M+H-H2O]+	611.17626	233.6
[M+HCOO]-	673.17720	243.3
[M+CH3COO]-	687.19285	256.9
[M+Na-2H]-	649.15367	242.0
[M]+	628.17845	250.6
[M]-	628.17955	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.18628

251.0

[M+Na]+

651.16822

257.3

[M-H]-

627.17172

253.5

[M+NH4]+

646.21282

250.2

[M+K]+

667.14216

249.3

[M+H-H2O]+

611.17626

233.6

[M+HCOO]-

673.17720

243.3

[M+CH3COO]-

687.19285

256.9

[M+Na-2H]-

649.15367

242.0

[M]+

628.17845

250.6

[M]-

628.17955

250.6

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-(2-oxo-2-pyrrolidin-1-yl-ethoxy)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe