PubChemLite - Chembl353331 (C36H48N4O2)

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](C6CCCCC6)C(=O)O

InChI

InChI=1S/C36H48N4O2/c1-2-40-34(23-32(37-40)22-27-12-6-3-7-13-27)29-18-20-38(21-19-29)24-31-25-39(26-33(31)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h3-4,6-9,12-15,23,29-31,33,35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42)/t31-,33+,35+/m0/s1

InChIKey

MXCQYIXLBGSZRW-LWKLBADKSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-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]+	569.38503	239.3
[M+Na]+	591.36697	235.4
[M-H]-	567.37047	248.3
[M+NH4]+	586.41157	238.0
[M+K]+	607.34091	227.5
[M+H-H2O]+	551.37501	224.1
[M+HCOO]-	613.37595	242.6
[M+CH3COO]-	627.39160	240.1
[M+Na-2H]-	589.35242	225.0
[M]+	568.37720	228.3
[M]-	568.37830	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38503

239.3

[M+Na]+

591.36697

235.4

[M-H]-

567.37047

248.3

[M+NH4]+

586.41157

238.0

[M+K]+

607.34091

227.5

[M+H-H2O]+

551.37501

224.1

[M+HCOO]-

613.37595

242.6

[M+CH3COO]-

627.39160

240.1

[M+Na-2H]-

589.35242

225.0

[M]+

568.37720

228.3

[M]-

568.37830

228.3

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

Chembl353331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe