CID 11498579

Schembl14078497

Structural Information

Molecular Formula
C39H47N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H47N5O6S/c45-38(40-32-20-10-12-22-35(32)49-26-29-14-4-1-5-15-29)25-44-34(24-37(42-44)43-51(47,48)28-31-18-8-3-9-19-31)39(46)41-33-21-11-13-23-36(33)50-27-30-16-6-2-7-17-30/h1-9,14-19,24,32-33,35-36H,10-13,20-23,25-28H2,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1
InChIKey
OICINBWCQHNNEZ-IZVAWUQISA-N
Compound name
5-(benzylsulfonylamino)-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

713.3247 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.33198 252.8
[M+Na]+ 736.31392 246.8
[M-H]- 712.31742 264.3
[M+NH4]+ 731.35852 246.2
[M+K]+ 752.28786 242.4
[M+H-H2O]+ 696.32196 239.1
[M+HCOO]- 758.32290 259.7
[M+CH3COO]- 772.33855 280.0
[M+Na-2H]- 734.29937 250.8
[M]+ 713.32415 248.5
[M]- 713.32525 248.5
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