CID 16074202

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

Structural Information

Molecular Formula
C39H46N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)NC(=O)NC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H46N6O5/c46-37(41-31-20-10-12-22-34(31)49-26-28-14-4-1-5-15-28)25-45-33(24-36(44-45)43-39(48)40-30-18-8-3-9-19-30)38(47)42-32-21-11-13-23-35(32)50-27-29-16-6-2-7-17-29/h1-9,14-19,24,31-32,34-35H,10-13,20-23,25-27H2,(H,41,46)(H,42,47)(H2,40,43,44,48)/t31?,32-,34-,35-/m0/s1
InChIKey
HUNHXLHNRTZPSC-WTAXSVPBSA-N
Compound name
2-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(phenylcarbamoylamino)-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.35297 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36025 245.2
[M+Na]+ 701.34219 237.6
[M-H]- 677.34569 257.0
[M+NH4]+ 696.38679 239.0
[M+K]+ 717.31613 233.6
[M+H-H2O]+ 661.35023 229.6
[M+HCOO]- 723.35117 257.5
[M+CH3COO]- 737.36682 279.8
[M+Na-2H]- 699.32764 241.5
[M]+ 678.35242 237.1
[M]- 678.35352 237.1
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

No patent data available for this compound.