PubChemLite - Schembl14078590 (C34H43N5O5)

Structural Information

Molecular Formula

SMILES

CON=CC1=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/C34H43N5O5/c1-42-35-21-27-20-30(34(41)37-29-17-9-11-19-32(29)44-24-26-14-6-3-7-15-26)39(38-27)22-33(40)36-28-16-8-10-18-31(28)43-23-25-12-4-2-5-13-25/h2-7,12-15,20-21,28-29,31-32H,8-11,16-19,22-24H2,1H3,(H,36,40)(H,37,41)/t28-,29-,31-,32-/m0/s1

InChIKey

NNGWPCQKBVQPCY-ATVIEFTBSA-N

Compound name

5-(methoxyiminomethyl)-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]+	602.33368	238.7
[M+Na]+	624.31562	234.0
[M-H]-	600.31912	249.5
[M+NH4]+	619.36022	237.4
[M+K]+	640.28956	230.0
[M+H-H2O]+	584.32366	223.6
[M+HCOO]-	646.32460	253.1
[M+CH3COO]-	660.34025	266.4
[M+Na-2H]-	622.30107	234.1
[M]+	601.32585	234.4
[M]-	601.32695	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.33368

238.7

[M+Na]+

624.31562

234.0

[M-H]-

600.31912

249.5

[M+NH4]+

619.36022

237.4

[M+K]+

640.28956

230.0

[M+H-H2O]+

584.32366

223.6

[M+HCOO]-

646.32460

253.1

[M+CH3COO]-

660.34025

266.4

[M+Na-2H]-

622.30107

234.1

[M]+

601.32585

234.4

[M]-

601.32695

234.4

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

Schembl14078590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe