PubChemLite - Schembl14078641 (C34H42N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4=C(C=CC(=C4)C)OCC5CCC5

InChI

InChI=1S/C34H42N4O6/c1-3-42-34(41)28-19-29(33(40)36-26-14-7-8-15-30(26)43-21-24-10-5-4-6-11-24)38(37-28)20-32(39)35-27-18-23(2)16-17-31(27)44-22-25-12-9-13-25/h4-6,10-11,16-19,25-26,30H,3,7-9,12-15,20-22H2,1-2H3,(H,35,39)(H,36,40)/t26-,30-/m0/s1

InChIKey

OKCHXCBUQYDDTC-YZNIXAGQSA-N

Compound name

ethyl 1-[2-[2-(cyclobutylmethoxy)-5-methylanilino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate

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	244.2
[M+Na]+	625.29962	239.2
[M-H]-	601.30312	253.8
[M+NH4]+	620.34422	236.5
[M+K]+	641.27356	239.8
[M+H-H2O]+	585.30766	224.0
[M+HCOO]-	647.30860	255.9
[M+CH3COO]-	661.32425	265.3
[M+Na-2H]-	623.28507	235.8
[M]+	602.30985	251.6
[M]-	602.31095	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.31768

244.2

[M+Na]+

625.29962

239.2

[M-H]-

601.30312

253.8

[M+NH4]+

620.34422

236.5

[M+K]+

641.27356

239.8

[M+H-H2O]+

585.30766

224.0

[M+HCOO]-

647.30860

255.9

[M+CH3COO]-

661.32425

265.3

[M+Na-2H]-

623.28507

235.8

[M]+

602.30985

251.6

[M]-

602.31095

251.6

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

Schembl14078641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe