PubChemLite - Chembl367421 (C37H50N4O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=CC(=N1)CC2=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/C37H50N4O2/c1-2-20-41-35(24-33(38-41)23-28-12-6-3-7-13-28)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31/h3-4,6-9,12-15,24,30-32,34,36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43)/t32-,34+,36+/m0/s1

InChIKey

JDBQXMMPIGKZPM-DELQJEEYSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic 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]+	583.40068	243.0
[M+Na]+	605.38262	238.6
[M-H]-	581.38612	251.7
[M+NH4]+	600.42722	241.1
[M+K]+	621.35656	230.5
[M+H-H2O]+	565.39066	227.6
[M+HCOO]-	627.39160	246.0
[M+CH3COO]-	641.40725	243.4
[M+Na-2H]-	603.36807	228.2
[M]+	582.39285	232.3
[M]-	582.39395	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.40068

243.0

[M+Na]+

605.38262

238.6

[M-H]-

581.38612

251.7

[M+NH4]+

600.42722

241.1

[M+K]+

621.35656

230.5

[M+H-H2O]+

565.39066

227.6

[M+HCOO]-

627.39160

246.0

[M+CH3COO]-

641.40725

243.4

[M+Na-2H]-

603.36807

228.2

[M]+

582.39285

232.3

[M]-

582.39395

232.3

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

Chembl367421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe