PubChemLite - Chembl367446 (C34H41N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C34H41N5O2/c35-20-24-11-13-26(14-12-24)31-19-32(37-36-31)27-15-17-38(18-16-27)21-29-22-39(23-30(29)25-7-3-1-4-8-25)33(34(40)41)28-9-5-2-6-10-28/h1,3-4,7-8,11-14,19,27-30,33H,2,5-6,9-10,15-18,21-23H2,(H,36,37)(H,40,41)/t29-,30+,33+/m0/s1

InChIKey

YLNKIGCUCCEUNE-AARCXHMLSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-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]+	552.33333	227.7
[M+Na]+	574.31527	228.1
[M-H]-	550.31877	231.8
[M+NH4]+	569.35987	225.7
[M+K]+	590.28921	215.5
[M+H-H2O]+	534.32331	207.0
[M+HCOO]-	596.32425	228.0
[M+CH3COO]-	610.33990	227.4
[M+Na-2H]-	572.30072	215.2
[M]+	551.32550	210.2
[M]-	551.32660	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.33333

227.7

[M+Na]+

574.31527

228.1

[M-H]-

550.31877

231.8

[M+NH4]+

569.35987

225.7

[M+K]+

590.28921

215.5

[M+H-H2O]+

534.32331

207.0

[M+HCOO]-

596.32425

228.0

[M+CH3COO]-

610.33990

227.4

[M+Na-2H]-

572.30072

215.2

[M]+

551.32550

210.2

[M]-

551.32660

210.2

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

Chembl367446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe