CID 16074195

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

Structural Information

Molecular Formula
C39H46N6O8S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H46N6O8S/c46-38(40-32-15-7-9-17-35(32)52-25-28-11-3-1-4-12-28)24-44-34(23-37(42-44)43-54(50,51)27-30-19-21-31(22-20-30)45(48)49)39(47)41-33-16-8-10-18-36(33)53-26-29-13-5-2-6-14-29/h1-6,11-14,19-23,32-33,35-36H,7-10,15-18,24-27H2,(H,40,46)(H,41,47)(H,42,43)/t32-,33-,35-,36-/m0/s1
InChIKey
FRUTXCLIOZMJHA-IZVAWUQISA-N
Compound name
5-[(4-nitrophenyl)methylsulfonylamino]-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

758.30975 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.31703 255.8
[M+Na]+ 781.29897 246.1
[M-H]- 757.30247 267.1
[M+NH4]+ 776.34357 245.9
[M+K]+ 797.27291 239.2
[M+H-H2O]+ 741.30701 245.8
[M+HCOO]- 803.30795 262.8
[M+CH3COO]- 817.32360 281.6
[M+Na-2H]- 779.28442 258.5
[M]+ 758.30920 249.2
[M]- 758.31030 249.2
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.