CID 16074244

Schembl14078563

Structural Information

Molecular Formula
C34H43N5O5
SMILES
CNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C34H43N5O5/c1-35-33(41)28-20-29(34(42)37-27-17-9-11-19-31(27)44-23-25-14-6-3-7-15-25)39(38-28)21-32(40)36-26-16-8-10-18-30(26)43-22-24-12-4-2-5-13-24/h2-7,12-15,20,26-27,30-31H,8-11,16-19,21-23H2,1H3,(H,35,41)(H,36,40)(H,37,42)/t26-,27-,30-,31-/m0/s1
InChIKey
GDXLLDINETVJMB-FXZOGHEHSA-N
Compound name
3-N-methyl-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

601.3264 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.33368 237.6
[M+Na]+ 624.31562 232.1
[M-H]- 600.31912 247.3
[M+NH4]+ 619.36022 235.5
[M+K]+ 640.28956 228.2
[M+H-H2O]+ 584.32366 223.3
[M+HCOO]- 646.32460 249.6
[M+CH3COO]- 660.34025 265.4
[M+Na-2H]- 622.30107 231.9
[M]+ 601.32585 231.1
[M]- 601.32695 231.1
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

patents stripe