PubChemLite - Schembl13806794 (C34H42N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2CCCCC2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C34H42N4O6/c1-23-16-17-31(44-22-25-12-6-3-7-13-25)27(18-23)36-33(40)29-19-28(34(41)42)37-38(29)20-32(39)35-26-14-8-9-15-30(26)43-21-24-10-4-2-5-11-24/h2,4-5,10-11,16-19,25-26,30H,3,6-9,12-15,20-22H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t26-,30-/m0/s1

InChIKey

DLNGGUVWFYWQQW-YZNIXAGQSA-N

Compound name

5-[[2-(cyclohexylmethoxy)-5-methylphenyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic 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]+	603.31768	239.2
[M+Na]+	625.29962	234.7
[M-H]-	601.30312	248.1
[M+NH4]+	620.34422	236.8
[M+K]+	641.27356	230.9
[M+H-H2O]+	585.30766	225.6
[M+HCOO]-	647.30860	248.8
[M+CH3COO]-	661.32425	262.5
[M+Na-2H]-	623.28507	231.6
[M]+	602.30985	233.5
[M]-	602.31095	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.31768

239.2

[M+Na]+

625.29962

234.7

[M-H]-

601.30312

248.1

[M+NH4]+

620.34422

236.8

[M+K]+

641.27356

230.9

[M+H-H2O]+

585.30766

225.6

[M+HCOO]-

647.30860

248.8

[M+CH3COO]-

661.32425

262.5

[M+Na-2H]-

623.28507

231.6

[M]+

602.30985

233.5

[M]-

602.31095

233.5

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

Schembl13806794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe