PubChemLite - Chembl352514 (C34H44N4O2)

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](C6CCC6)C(=O)O

InChI

InChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-25-10-5-3-6-11-25)27-16-18-36(19-17-27)22-29-23-37(33(34(39)40)28-14-9-15-28)24-31(29)26-12-7-4-8-13-26/h3-8,10-13,21,27-29,31,33H,2,9,14-20,22-24H2,1H3,(H,39,40)/t29-,31+,33+/m0/s1

InChIKey

MVLFEXABAZSRER-KCTCJIHVSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclobutylacetic 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	228.9
[M+Na]+	563.33566	226.1
[M-H]-	539.33916	238.1
[M+NH4]+	558.38026	223.4
[M+K]+	579.30960	222.0
[M+H-H2O]+	523.34370	209.7
[M+HCOO]-	585.34464	234.5
[M+CH3COO]-	599.36029	230.9
[M+Na-2H]-	561.32111	216.1
[M]+	540.34589	229.6
[M]-	540.34699	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.35372

228.9

[M+Na]+

563.33566

226.1

[M-H]-

539.33916

238.1

[M+NH4]+

558.38026

223.4

[M+K]+

579.30960

222.0

[M+H-H2O]+

523.34370

209.7

[M+HCOO]-

585.34464

234.5

[M+CH3COO]-

599.36029

230.9

[M+Na-2H]-

561.32111

216.1

[M]+

540.34589

229.6

[M]-

540.34699

229.6

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

Chembl352514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe