PubChemLite - Chembl170892 (C34H46N4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](CC(C)C)C(=O)O

InChI

InChI=1S/C34H46N4O2/c1-4-38-32(21-30(35-38)20-26-11-7-5-8-12-26)28-15-17-36(18-16-28)22-29-23-37(33(34(39)40)19-25(2)3)24-31(29)27-13-9-6-10-14-27/h5-14,21,25,28-29,31,33H,4,15-20,22-24H2,1-3H3,(H,39,40)/t29-,31+,33+/m0/s1

InChIKey

ZTZVDDZSGANOSN-KCTCJIHVSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic 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]+	543.36934	235.6
[M+Na]+	565.35128	234.3
[M-H]-	541.35478	243.1
[M+NH4]+	560.39588	236.4
[M+K]+	581.32522	227.1
[M+H-H2O]+	525.35932	222.1
[M+HCOO]-	587.36026	242.0
[M+CH3COO]-	601.37591	238.1
[M+Na-2H]-	563.33673	222.4
[M]+	542.36151	230.5
[M]-	542.36261	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.36934

235.6

[M+Na]+

565.35128

234.3

[M-H]-

541.35478

243.1

[M+NH4]+

560.39588

236.4

[M+K]+

581.32522

227.1

[M+H-H2O]+

525.35932

222.1

[M+HCOO]-

587.36026

242.0

[M+CH3COO]-

601.37591

238.1

[M+Na-2H]-

563.33673

222.4

[M]+

542.36151

230.5

[M]-

542.36261

230.5

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

Chembl170892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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