PubChemLite - Schembl14078541 (C34H42N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H42N4O5/c1-24(39)29-20-30(34(41)36-28-17-9-11-19-32(28)43-23-26-14-6-3-7-15-26)38(37-29)21-33(40)35-27-16-8-10-18-31(27)42-22-25-12-4-2-5-13-25/h2-7,12-15,20,27-28,31-32H,8-11,16-19,21-23H2,1H3,(H,35,40)(H,36,41)/t27-,28-,31-,32-/m0/s1

InChIKey

XFZJCXVJJQHQBK-KOUWNTBJSA-N

Compound name

5-acetyl-2-[2-oxo-2-[[(1S,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]+	587.32278	237.6
[M+Na]+	609.30472	233.0
[M-H]-	585.30822	247.3
[M+NH4]+	604.34932	236.3
[M+K]+	625.27866	228.7
[M+H-H2O]+	569.31276	223.3
[M+HCOO]-	631.31370	248.5
[M+CH3COO]-	645.32935	260.7
[M+Na-2H]-	607.29017	230.4
[M]+	586.31495	231.6
[M]-	586.31605	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.32278

237.6

[M+Na]+

609.30472

233.0

[M-H]-

585.30822

247.3

[M+NH4]+

604.34932

236.3

[M+K]+

625.27866

228.7

[M+H-H2O]+

569.31276

223.3

[M+HCOO]-

631.31370

248.5

[M+CH3COO]-

645.32935

260.7

[M+Na-2H]-

607.29017

230.4

[M]+

586.31495

231.6

[M]-

586.31605

231.6

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

Schembl14078541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe