PubChemLite - Chembl386846 (C35H41ClN6O2)

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)CN5CCN(CC5)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C35H41ClN6O2/c36-29-14-9-15-31(24-29)41-20-18-40(19-21-41)25-30-26-42(39-38-30)34(23-28-12-5-2-6-13-28)33(22-27-10-3-1-4-11-27)37-35(43)44-32-16-7-8-17-32/h1-6,9-15,24,26,32-34H,7-8,16-23,25H2,(H,37,43)/t33-,34-/m0/s1

InChIKey

GFMRJXKAFDHOJZ-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[[4-(3-chlorophenyl)piperazin-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]+	613.30528	238.9
[M+Na]+	635.28722	236.4
[M-H]-	611.29072	248.4
[M+NH4]+	630.33182	235.5
[M+K]+	651.26116	228.6
[M+H-H2O]+	595.29526	222.1
[M+HCOO]-	657.29620	242.5
[M+CH3COO]-	671.31185	240.2
[M+Na-2H]-	633.27267	230.2
[M]+	612.29745	234.4
[M]-	612.29855	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.30528

238.9

[M+Na]+

635.28722

236.4

[M-H]-

611.29072

248.4

[M+NH4]+

630.33182

235.5

[M+K]+

651.26116

228.6

[M+H-H2O]+

595.29526

222.1

[M+HCOO]-

657.29620

242.5

[M+CH3COO]-

671.31185

240.2

[M+Na-2H]-

633.27267

230.2

[M]+

612.29745

234.4

[M]-

612.29855

234.4

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

Chembl386846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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