PubChemLite - 1-[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]acetyl]piperidine-4-carboxylic acid (C32H36Cl2N6O5S)

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)N4CCC(CC4)C(=O)O)Cl)Cl

InChI

InChI=1S/C32H36Cl2N6O5S/c1-31(2,3)22-7-9-26(24(34)17-22)40-30(36-37-38-40)46-19-27(41)35-25-8-6-20(16-23(25)33)10-13-32(4,5)45-18-28(42)39-14-11-21(12-15-39)29(43)44/h6-9,16-17,21H,11-12,14-15,18-19H2,1-5H3,(H,35,41)(H,43,44)

InChIKey

MQLSFKCLROEACG-UHFFFAOYSA-N

Compound name

1-[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]piperidine-4-carboxylic acid

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]+	687.19178	254.6
[M+Na]+	709.17372	258.4
[M-H]-	685.17722	255.3
[M+NH4]+	704.21832	249.1
[M+K]+	725.14766	251.6
[M+H-H2O]+	669.18176	237.9
[M+HCOO]-	731.18270	243.0
[M+CH3COO]-	745.19835	265.7
[M+Na-2H]-	707.15917	246.8
[M]+	686.18395	253.1
[M]-	686.18505	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.19178

254.6

[M+Na]+

709.17372

258.4

[M-H]-

685.17722

255.3

[M+NH4]+

704.21832

249.1

[M+K]+

725.14766

251.6

[M+H-H2O]+

669.18176

237.9

[M+HCOO]-

731.18270

243.0

[M+CH3COO]-

745.19835

265.7

[M+Na-2H]-

707.15917

246.8

[M]+

686.18395

253.1

[M]-

686.18505

253.1

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

1-[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]acetyl]piperidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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