PubChemLite - Chembl2112952 (C35H46FN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CN=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O

InChI

InChI=1S/C35H46FN5O2/c1-2-41-33(20-31(38-41)18-25-8-7-15-37-21-25)26-13-16-39(17-14-26)22-29-23-40(24-32(29)28-11-6-12-30(36)19-28)34(35(42)43)27-9-4-3-5-10-27/h6-8,11-12,15,19-21,26-27,29,32,34H,2-5,9-10,13-14,16-18,22-24H2,1H3,(H,42,43)/t29-,32+,34+/m0/s1

InChIKey

JGAITRDERWCFBO-ABAVYFCKSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-(pyridin-3-ylmethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic 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]+	588.37078	242.5
[M+Na]+	610.35272	240.0
[M-H]-	586.35622	249.6
[M+NH4]+	605.39732	239.4
[M+K]+	626.32666	231.5
[M+H-H2O]+	570.36076	226.1
[M+HCOO]-	632.36170	243.8
[M+CH3COO]-	646.37735	242.8
[M+Na-2H]-	608.33817	227.4
[M]+	587.36295	231.5
[M]-	587.36405	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.37078

242.5

[M+Na]+

610.35272

240.0

[M-H]-

586.35622

249.6

[M+NH4]+

605.39732

239.4

[M+K]+

626.32666

231.5

[M+H-H2O]+

570.36076

226.1

[M+HCOO]-

632.36170

243.8

[M+CH3COO]-

646.37735

242.8

[M+Na-2H]-

608.33817

227.4

[M]+

587.36295

231.5

[M]-

587.36405

231.5

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

Chembl2112952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe