CID 16074224

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-n5-[(1s,2s)-2-(cyclohexylmethoxy)cyclohexyl]-n3-(1h-tetrazol-5-yl)pyrazole-3,5-dicarboxamide

Structural Information

Molecular Formula
C34H47N9O5
SMILES
C1CCC(CC1)CO[C@H]2CCCC[C@@H]2NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)NC6=NNN=N6
InChI
InChI=1S/C34H47N9O5/c44-31(35-25-15-7-9-17-29(25)47-21-23-11-3-1-4-12-23)20-43-28(19-27(40-43)32(45)37-34-38-41-42-39-34)33(46)36-26-16-8-10-18-30(26)48-22-24-13-5-2-6-14-24/h1,3-4,11-12,19,24-26,29-30H,2,5-10,13-18,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,26-,29-,30-/m0/s1
InChIKey
IEBRRTWPYSKOMT-ATACATFBSA-N
Compound name
5-N-[(1S,2S)-2-(cyclohexylmethoxy)cyclohexyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.37 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.37728 232.0
[M+Na]+ 684.35922 224.7
[M-H]- 660.36272 239.6
[M+NH4]+ 679.40382 223.3
[M+K]+ 700.33316 220.3
[M+H-H2O]+ 644.36726 216.7
[M+HCOO]- 706.36820 237.1
[M+CH3COO]- 720.38385 231.2
[M+Na-2H]- 682.34467 226.0
[M]+ 661.36945 222.2
[M]- 661.37055 222.2
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.