CID 16074236

1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]-n5-[(1s,2s)-2-benzyloxycyclohexyl]-n3-(cyclohexylmethyl)pyrazole-3,5-dicarboxamide

Structural Information

Molecular Formula
C40H47N5O5
SMILES
C1CCC(CC1)CNC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)NC5=CC=CC=C5OCC6=CC=CC=C6
InChI
InChI=1S/C40H47N5O5/c46-38(42-32-20-10-12-22-36(32)49-27-30-16-6-2-7-17-30)26-45-35(24-34(44-45)39(47)41-25-29-14-4-1-5-15-29)40(48)43-33-21-11-13-23-37(33)50-28-31-18-8-3-9-19-31/h2-3,6-10,12,16-20,22,24,29,33,37H,1,4-5,11,13-15,21,23,25-28H2,(H,41,47)(H,42,46)(H,43,48)/t33-,37-/m0/s1
InChIKey
TZTCXRWPVIGLRB-WNOXWKSXSA-N
Compound name
3-N-(cyclohexylmethyl)-1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.3577 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36498 250.5
[M+Na]+ 700.34692 243.1
[M-H]- 676.35042 262.0
[M+NH4]+ 695.39152 244.4
[M+K]+ 716.32086 238.4
[M+H-H2O]+ 660.35496 234.5
[M+HCOO]- 722.35590 261.2
[M+CH3COO]- 736.37155 277.7
[M+Na-2H]- 698.33237 244.7
[M]+ 677.35715 243.0
[M]- 677.35825 243.0
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.