PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(4-hydroxy-1-piperidyl)but-1-ynyl]phenyl]acetamide (C27H28Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C#CCCN5CCC(CC5)O)Cl)Cl

InChI

InChI=1S/C27H28Cl2N6O2S/c28-22-15-18(3-1-2-12-34-13-10-21(36)11-14-34)4-8-24(22)30-26(37)17-38-27-31-32-33-35(27)25-9-7-20(16-23(25)29)19-5-6-19/h4,7-9,15-16,19,21,36H,2,5-6,10-14,17H2,(H,30,37)

InChIKey

HGJHDICLVJIYSS-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-(4-hydroxypiperidin-1-yl)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]+	571.14443	216.6
[M+Na]+	593.12637	229.1
[M-H]-	569.12987	220.4
[M+NH4]+	588.17097	213.7
[M+K]+	609.10031	214.9
[M+H-H2O]+	553.13441	202.3
[M+HCOO]-	615.13535	213.4
[M+CH3COO]-	629.15100	220.1
[M+Na-2H]-	591.11182	211.0
[M]+	570.13660	215.9
[M]-	570.13770	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.14443

216.6

[M+Na]+

593.12637

229.1

[M-H]-

569.12987

220.4

[M+NH4]+

588.17097

213.7

[M+K]+

609.10031

214.9

[M+H-H2O]+

553.13441

202.3

[M+HCOO]-

615.13535

213.4

[M+CH3COO]-

629.15100

220.1

[M+Na-2H]-

591.11182

211.0

[M]+

570.13660

215.9

[M]-

570.13770

215.9

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(4-hydroxy-1-piperidyl)but-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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