PubChemLite - Schembl14078511 (C34H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C34H37N5O5/c1-23-16-17-31(44-22-25-12-6-3-7-13-25)27(18-23)37-34(42)29-19-28(33(35)41)38-39(29)20-32(40)36-26-14-8-9-15-30(26)43-21-24-10-4-2-5-11-24/h2-7,10-13,16-19,26,30H,8-9,14-15,20-22H2,1H3,(H2,35,41)(H,36,40)(H,37,42)/t26-,30-/m0/s1

InChIKey

AALANRPSFVPRRZ-YZNIXAGQSA-N

Compound name

5-N-(5-methyl-2-phenylmethoxyphenyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3,5-dicarboxamide

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]+	596.28678	238.5
[M+Na]+	618.26872	236.7
[M-H]-	594.27222	249.6
[M+NH4]+	613.31332	236.9
[M+K]+	634.24266	232.2
[M+H-H2O]+	578.27676	224.3
[M+HCOO]-	640.27770	254.1
[M+CH3COO]-	654.29335	265.7
[M+Na-2H]-	616.25417	233.8
[M]+	595.27895	235.7
[M]-	595.28005	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.28678

238.5

[M+Na]+

618.26872

236.7

[M-H]-

594.27222

249.6

[M+NH4]+

613.31332

236.9

[M+K]+

634.24266

232.2

[M+H-H2O]+

578.27676

224.3

[M+HCOO]-

640.27770

254.1

[M+CH3COO]-

654.29335

265.7

[M+Na-2H]-

616.25417

233.8

[M]+

595.27895

235.7

[M]-

595.28005

235.7

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

Schembl14078511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe