PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-[2-(4-hydroxy-1-piperidyl)ethoxy]phenyl]phenyl]acetamide (C32H36Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCC(CC5)O)Cl)Cl

InChI

InChI=1S/C32H36Cl2N6O3S/c1-32(2,3)23-7-11-29(27(34)19-23)40-31(36-37-38-40)44-20-30(42)35-28-10-6-22(18-26(28)33)21-4-8-25(9-5-21)43-17-16-39-14-12-24(41)13-15-39/h4-11,18-19,24,41H,12-17,20H2,1-3H3,(H,35,42)

InChIKey

RTKZKGHXVGGHPP-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]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]+	655.20192	249.2
[M+Na]+	677.18386	253.6
[M-H]-	653.18736	256.1
[M+NH4]+	672.22846	245.5
[M+K]+	693.15780	244.9
[M+H-H2O]+	637.19190	236.1
[M+HCOO]-	699.19284	244.7
[M+CH3COO]-	713.20849	251.4
[M+Na-2H]-	675.16931	243.4
[M]+	654.19409	253.6
[M]-	654.19519	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.20192

249.2

[M+Na]+

677.18386

253.6

[M-H]-

653.18736

256.1

[M+NH4]+

672.22846

245.5

[M+K]+

693.15780

244.9

[M+H-H2O]+

637.19190

236.1

[M+HCOO]-

699.19284

244.7

[M+CH3COO]-

713.20849

251.4

[M+Na-2H]-

675.16931

243.4

[M]+

654.19409

253.6

[M]-

654.19519

253.6

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-[4-[2-(4-hydroxy-1-piperidyl)ethoxy]phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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