CID 16074275

1h-pyrazole-3,5-dicarboxamide, n3-[1,1'-biphenyl]-2-yl-1-[2-[methyl[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]-2-oxoethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C46H51N5O5
SMILES
CN([C@H]1CCCC[C@@H]1OCC2=CC=CC=C2)C(=O)CN3C(=CC(=N3)C(=O)NC4=CC=CC=C4C5=CC=CC=C5)C(=O)N[C@H]6CCCC[C@@H]6OCC7=CC=CC=C7
InChI
InChI=1S/C46H51N5O5/c1-50(40-26-14-16-28-43(40)56-32-34-19-7-3-8-20-34)44(52)30-51-41(46(54)48-38-25-13-15-27-42(38)55-31-33-17-5-2-6-18-33)29-39(49-51)45(53)47-37-24-12-11-23-36(37)35-21-9-4-10-22-35/h2-12,17-24,29,38,40,42-43H,13-16,25-28,30-32H2,1H3,(H,47,53)(H,48,54)/t38-,40-,42-,43-/m0/s1
InChIKey
GBHQQUUVSTWIPF-WVDXMZDXSA-N
Compound name
1-[2-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]amino]-2-oxoethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylphenyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.38904 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.39632 265.3
[M+Na]+ 776.37826 256.8
[M-H]- 752.38176 280.0
[M+NH4]+ 771.42286 255.9
[M+K]+ 792.35220 253.0
[M+H-H2O]+ 736.38630 247.8
[M+HCOO]- 798.38724 274.9
[M+CH3COO]- 812.40289 263.9
[M+Na-2H]- 774.36371 257.7
[M]+ 753.38849 258.0
[M]- 753.38959 258.0
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.