CID 11714424

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

Structural Information

Molecular Formula
C34H41N9O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3=NNN=N3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C34H41N9O5/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/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,35,44)(H,36,46)(H2,37,38,39,41,42,45)/t25-,26-,29-,30-/m0/s1
InChIKey
ATOKXJGIMOECKG-ATACATFBSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2H-tetrazol-5-yl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.32306 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.33034 230.2
[M+Na]+ 678.31228 225.5
[M-H]- 654.31578 239.2
[M+NH4]+ 673.35688 221.8
[M+K]+ 694.28622 220.5
[M+H-H2O]+ 638.32032 214.9
[M+HCOO]- 700.32126 239.2
[M+CH3COO]- 714.33691 230.8
[M+Na-2H]- 676.29773 227.0
[M]+ 655.32251 224.2
[M]- 655.32361 224.2
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.