PubChemLite - Chembl366450 (C35H46N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/m0/s1

InChIKey

KJLMBMNGYISETQ-BEJSXWRTSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(2-ethyl-5-phenylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-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]+	555.36934	235.6
[M+Na]+	577.35128	232.2
[M-H]-	553.35478	244.7
[M+NH4]+	572.39588	234.9
[M+K]+	593.32522	224.4
[M+H-H2O]+	537.35932	220.6
[M+HCOO]-	599.36026	239.3
[M+CH3COO]-	613.37591	236.8
[M+Na-2H]-	575.33673	221.7
[M]+	554.36151	224.3
[M]-	554.36261	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36934

235.6

[M+Na]+

577.35128

232.2

[M-H]-

553.35478

244.7

[M+NH4]+

572.39588

234.9

[M+K]+

593.32522

224.4

[M+H-H2O]+

537.35932

220.6

[M+HCOO]-

599.36026

239.3

[M+CH3COO]-

613.37591

236.8

[M+Na-2H]-

575.33673

221.7

[M]+

554.36151

224.3

[M]-

554.36261

224.3

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

Chembl366450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe