PubChemLite - Chembl172659 (C34H44N4O2)

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=NNC(=C5)CC6=CC=CC=C6

InChI

InChI=1S/C34H44N4O2/c39-34(40)33(28-14-8-3-9-15-28)38-23-29(31(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)32-21-30(35-36-32)20-25-10-4-1-5-11-25/h1-2,4-7,10-13,21,27-29,31,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t29-,31+,33+/m0/s1

InChIKey

QAIJWPOWXKGVJQ-KCTCJIHVSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-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]+	541.35372	229.2
[M+Na]+	563.33566	225.0
[M-H]-	539.33916	237.0
[M+NH4]+	558.38026	228.2
[M+K]+	579.30960	216.8
[M+H-H2O]+	523.34370	214.6
[M+HCOO]-	585.34464	232.0
[M+CH3COO]-	599.36029	230.1
[M+Na-2H]-	561.32111	216.5
[M]+	540.34589	215.7
[M]-	540.34699	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.35372

229.2

[M+Na]+

563.33566

225.0

[M-H]-

539.33916

237.0

[M+NH4]+

558.38026

228.2

[M+K]+

579.30960

216.8

[M+H-H2O]+

523.34370

214.6

[M+HCOO]-

585.34464

232.0

[M+CH3COO]-

599.36029

230.1

[M+Na-2H]-

561.32111

216.5

[M]+

540.34589

215.7

[M]-

540.34699

215.7

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

Chembl172659

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe