PubChemLite - Chembl277325 (C36H43N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC(CC5)(C6=CC=CC=C6)O

InChI

InChI=1S/C36H43N5O3/c42-35(44-32-18-10-11-19-32)37-33(24-28-12-4-1-5-13-28)34(25-29-14-6-2-7-15-29)41-27-31(38-39-41)26-40-22-20-36(43,21-23-40)30-16-8-3-9-17-30/h1-9,12-17,27,32-34,43H,10-11,18-26H2,(H,37,42)/t33-,34-/m0/s1

InChIKey

KGQSNISRVHHJMF-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate

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]+	594.34388	234.3
[M+Na]+	616.32582	230.4
[M-H]-	592.32932	244.1
[M+NH4]+	611.37042	233.1
[M+K]+	632.29976	224.3
[M+H-H2O]+	576.33386	218.9
[M+HCOO]-	638.33480	242.4
[M+CH3COO]-	652.35045	235.8
[M+Na-2H]-	614.31127	227.4
[M]+	593.33605	226.8
[M]-	593.33715	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.34388

234.3

[M+Na]+

616.32582

230.4

[M-H]-

592.32932

244.1

[M+NH4]+

611.37042

233.1

[M+K]+

632.29976

224.3

[M+H-H2O]+

576.33386

218.9

[M+HCOO]-

638.33480

242.4

[M+CH3COO]-

652.35045

235.8

[M+Na-2H]-

614.31127

227.4

[M]+

593.33605

226.8

[M]-

593.33715

226.8

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

Chembl277325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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