CID 11607293

Schembl14078445

Structural Information

Molecular Formula
C38H44FN5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H44FN5O6S/c39-29-17-7-12-22-35(29)51(47,48)43-36-23-32(38(46)41-31-19-9-11-21-34(31)50-26-28-15-5-2-6-16-28)44(42-36)24-37(45)40-30-18-8-10-20-33(30)49-25-27-13-3-1-4-14-27/h1-7,12-17,22-23,30-31,33-34H,8-11,18-21,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t30-,31-,33-,34-/m0/s1
InChIKey
KJCFHFASSYMWAP-MKJGCKHTSA-N
Compound name
5-[(2-fluorophenyl)sulfonylamino]-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

2
Patents

717.2996 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.30688 254.2
[M+Na]+ 740.28882 249.5
[M-H]- 716.29232 265.0
[M+NH4]+ 735.33342 247.7
[M+K]+ 756.26276 244.8
[M+H-H2O]+ 700.29686 239.8
[M+HCOO]- 762.29780 260.3
[M+CH3COO]- 776.31345 281.1
[M+Na-2H]- 738.27427 251.3
[M]+ 717.29905 249.3
[M]- 717.30015 249.3
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