PubChemLite - Schembl14078388 (C34H34N6O5)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC#N)C(=O)NC3=CC=CC=C3OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C34H34N6O5/c35-23-36-33(42)28-19-29(34(43)38-27-16-8-10-18-31(27)45-22-25-13-5-2-6-14-25)40(39-28)20-32(41)37-26-15-7-9-17-30(26)44-21-24-11-3-1-4-12-24/h1-6,8,10-14,16,18-19,26,30H,7,9,15,17,20-22H2,(H,36,42)(H,37,41)(H,38,43)/t26-,30-/m0/s1

InChIKey

DFTLMDFFRSDQFB-YZNIXAGQSA-N

Compound name

3-N-cyano-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-(2-phenylmethoxyphenyl)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]+	607.26638	243.2
[M+Na]+	629.24832	243.5
[M-H]-	605.25182	249.7
[M+NH4]+	624.29292	240.2
[M+K]+	645.22226	235.8
[M+H-H2O]+	589.25636	222.3
[M+HCOO]-	651.25730	255.1
[M+CH3COO]-	665.27295	268.3
[M+Na-2H]-	627.23377	238.8
[M]+	606.25855	234.6
[M]-	606.25965	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.26638

243.2

[M+Na]+

629.24832

243.5

[M-H]-

605.25182

249.7

[M+NH4]+

624.29292

240.2

[M+K]+

645.22226

235.8

[M+H-H2O]+

589.25636

222.3

[M+HCOO]-

651.25730

255.1

[M+CH3COO]-

665.27295

268.3

[M+Na-2H]-

627.23377

238.8

[M]+

606.25855

234.6

[M]-

606.25965

234.6

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

Schembl14078388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe