PubChemLite - 2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-phenyl-acetamide (C32H32Cl2N6O3S)

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)NC4=CC=CC=C4)Cl)Cl

InChI

InChI=1S/C32H32Cl2N6O3S/c1-31(2,3)22-12-14-27(25(34)18-22)40-30(37-38-39-40)44-20-29(42)36-26-13-11-21(17-24(26)33)15-16-32(4,5)43-19-28(41)35-23-9-7-6-8-10-23/h6-14,17-18H,19-20H2,1-5H3,(H,35,41)(H,36,42)

InChIKey

LFLJYCLNQSBWNO-UHFFFAOYSA-N

Compound name

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

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]+	651.17068	258.6
[M+Na]+	673.15262	265.0
[M-H]-	649.15612	261.6
[M+NH4]+	668.19722	256.1
[M+K]+	689.12656	256.0
[M+H-H2O]+	633.16066	240.7
[M+HCOO]-	695.16160	253.8
[M+CH3COO]-	709.17725	263.6
[M+Na-2H]-	671.13807	253.5
[M]+	650.16285	259.4
[M]-	650.16395	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.17068

258.6

[M+Na]+

673.15262

265.0

[M-H]-

649.15612

261.6

[M+NH4]+

668.19722

256.1

[M+K]+

689.12656

256.0

[M+H-H2O]+

633.16066

240.7

[M+HCOO]-

695.16160

253.8

[M+CH3COO]-

709.17725

263.6

[M+Na-2H]-

671.13807

253.5

[M]+

650.16285

259.4

[M]-

650.16395

259.4

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

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-phenyl-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe