CID 16074283

1h-pyrazole-1-acetamide, 3-cyano-n-[(2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C33H39N5O4
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C#N)OCC5=CC=CC=C5
InChI
InChI=1S/C33H39N5O4/c34-20-26-19-29(33(40)36-28-16-8-10-18-31(28)42-23-25-13-5-2-6-14-25)38(37-26)21-32(39)35-27-15-7-9-17-30(27)41-22-24-11-3-1-4-12-24/h1-6,11-14,19,27-28,30-31H,7-10,15-18,21-23H2,(H,35,39)(H,36,40)/t27?,28-,30-,31-/m0/s1
InChIKey
DBGLVQCJZDRXDQ-OOWXYQDFSA-N
Compound name
5-cyano-2-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.30023 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.30751 233.8
[M+Na]+ 592.28945 233.7
[M-H]- 568.29295 239.8
[M+NH4]+ 587.33405 232.8
[M+K]+ 608.26339 224.6
[M+H-H2O]+ 552.29749 213.4
[M+HCOO]- 614.29843 242.4
[M+CH3COO]- 628.31408 260.6
[M+Na-2H]- 590.27490 227.5
[M]+ 569.29968 222.1
[M]- 569.30078 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.