PubChemLite - Schembl14078630 (C34H43N5O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C34H43N5O5/c1-24(40)35-32-20-29(34(42)37-28-17-9-11-19-31(28)44-23-26-14-6-3-7-15-26)39(38-32)21-33(41)36-27-16-8-10-18-30(27)43-22-25-12-4-2-5-13-25/h2-7,12-15,20,27-28,30-31H,8-11,16-19,21-23H2,1H3,(H,36,41)(H,37,42)(H,35,38,40)/t27?,28-,30-,31-/m0/s1

InChIKey

KVKNUOVKLNPZIJ-OOWXYQDFSA-N

Compound name

5-acetamido-2-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide

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]+	602.33368	237.6
[M+Na]+	624.31562	232.1
[M-H]-	600.31912	247.3
[M+NH4]+	619.36022	235.5
[M+K]+	640.28956	228.2
[M+H-H2O]+	584.32366	223.3
[M+HCOO]-	646.32460	249.6
[M+CH3COO]-	660.34025	265.4
[M+Na-2H]-	622.30107	231.9
[M]+	601.32585	231.1
[M]-	601.32695	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.33368

237.6

[M+Na]+

624.31562

232.1

[M-H]-

600.31912

247.3

[M+NH4]+

619.36022

235.5

[M+K]+

640.28956

228.2

[M+H-H2O]+

584.32366

223.3

[M+HCOO]-

646.32460

249.6

[M+CH3COO]-

660.34025

265.4

[M+Na-2H]-

622.30107

231.9

[M]+

601.32585

231.1

[M]-

601.32695

231.1

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

Schembl14078630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe