CID 11520436

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

Structural Information

Molecular Formula
C38H45N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H45N5O6S/c44-37(39-31-20-10-12-22-34(31)48-26-28-14-4-1-5-15-28)25-43-33(24-36(41-43)42-50(46,47)30-18-8-3-9-19-30)38(45)40-32-21-11-13-23-35(32)49-27-29-16-6-2-7-17-29/h1-9,14-19,24,31-32,34-35H,10-13,20-23,25-27H2,(H,39,44)(H,40,45)(H,41,42)/t31-,32-,34-,35-/m0/s1
InChIKey
DGFWGFDDVLNOEE-IIFAZUGRSA-N
Compound name
5-(benzenesulfonamido)-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

1
Patents

699.3091 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.31638 249.5
[M+Na]+ 722.29832 244.0
[M-H]- 698.30182 261.3
[M+NH4]+ 717.34292 243.5
[M+K]+ 738.27226 239.7
[M+H-H2O]+ 682.30636 235.9
[M+HCOO]- 744.30730 256.8
[M+CH3COO]- 758.32295 277.3
[M+Na-2H]- 720.28377 247.9
[M]+ 699.30855 244.9
[M]- 699.30965 244.9
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

patents stripe