CID 16074276

1h-pyrazole-1-acetamide, 3-[1-[(4-chlorophenyl)amino]-1-hydroxyethyl]-n-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C40H48ClN5O5
SMILES
CC(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)(NC6=CC=C(C=C6)Cl)O
InChI
InChI=1S/C40H48ClN5O5/c1-40(49,44-31-22-20-30(41)21-23-31)37-24-34(39(48)43-33-17-9-11-19-36(33)51-27-29-14-6-3-7-15-29)46(45-37)25-38(47)42-32-16-8-10-18-35(32)50-26-28-12-4-2-5-13-28/h2-7,12-15,20-24,32-33,35-36,44,49H,8-11,16-19,25-27H2,1H3,(H,42,47)(H,43,48)/t32-,33-,35-,36-,40?/m0/s1
InChIKey
WWCBQCDHKBPLKH-RJCAQSBESA-N
Compound name
5-[1-(4-chloroanilino)-1-hydroxyethyl]-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.3344 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.34168 257.6
[M+Na]+ 736.32362 251.9
[M-H]- 712.32712 268.5
[M+NH4]+ 731.36822 251.1
[M+K]+ 752.29756 246.7
[M+H-H2O]+ 696.33166 243.0
[M+HCOO]- 758.33260 262.0
[M+CH3COO]- 772.34825 281.0
[M+Na-2H]- 734.30907 253.1
[M]+ 713.33385 252.9
[M]- 713.33495 252.9
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.