PubChemLite - Schembl14078389 (C35H42N6O5)

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)NC#N

InChI

InChI=1S/C35H42N6O5/c1-24-16-17-32(46-22-26-12-6-3-7-13-26)28(18-24)39-35(44)30-19-29(34(43)37-23-36)40-41(30)20-33(42)38-27-14-8-9-15-31(27)45-21-25-10-4-2-5-11-25/h2,4-5,10-11,16-19,26-27,31H,3,6-9,12-15,20-22H2,1H3,(H,37,43)(H,38,42)(H,39,44)/t27-,31-/m0/s1

InChIKey

YEWJLSQFSZKCFE-DHIFEGFHSA-N

Compound name

3-N-cyano-5-N-[2-(cyclohexylmethoxy)-5-methylphenyl]-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]+	627.32894	245.7
[M+Na]+	649.31088	244.1
[M-H]-	625.31438	251.7
[M+NH4]+	644.35548	242.3
[M+K]+	665.28482	236.7
[M+H-H2O]+	609.31892	225.5
[M+HCOO]-	671.31986	253.9
[M+CH3COO]-	685.33551	273.3
[M+Na-2H]-	647.29633	238.3
[M]+	626.32111	234.5
[M]-	626.32221	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.32894

245.7

[M+Na]+

649.31088

244.1

[M-H]-

625.31438

251.7

[M+NH4]+

644.35548

242.3

[M+K]+

665.28482

236.7

[M+H-H2O]+

609.31892

225.5

[M+HCOO]-

671.31986

253.9

[M+CH3COO]-

685.33551

273.3

[M+Na-2H]-

647.29633

238.3

[M]+

626.32111

234.5

[M]-

626.32221

234.5

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

Schembl14078389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe