CID 16074257

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

Structural Information

Molecular Formula
C44H49N5O4
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C44H49N5O4/c50-43(45-37-25-13-15-27-40(37)52-31-33-17-5-1-6-18-33)30-48-39(29-42(47-48)49(35-21-9-3-10-22-35)36-23-11-4-12-24-36)44(51)46-38-26-14-16-28-41(38)53-32-34-19-7-2-8-20-34/h1-12,17-24,29,37-38,40-41H,13-16,25-28,30-32H2,(H,45,50)(H,46,51)/t37-,38-,40-,41-/m0/s1
InChIKey
JLGVXJXGGGJQCK-XWFAOHJZSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(N-phenylanilino)-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.3785 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.38578 255.5
[M+Na]+ 734.36772 247.5
[M-H]- 710.37122 270.0
[M+NH4]+ 729.41232 247.8
[M+K]+ 750.34166 242.5
[M+H-H2O]+ 694.37576 237.7
[M+HCOO]- 756.37670 266.4
[M+CH3COO]- 770.39235 254.9
[M+Na-2H]- 732.35317 249.9
[M]+ 711.37795 247.2
[M]- 711.37905 247.2
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.