CID 11657734

Schembl14078520

Structural Information

Molecular Formula
C39H47N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C39H47N5O6S/c1-28-20-22-31(23-21-28)51(47,48)43-37-24-34(39(46)41-33-17-9-11-19-36(33)50-27-30-14-6-3-7-15-30)44(42-37)25-38(45)40-32-16-8-10-18-35(32)49-26-29-12-4-2-5-13-29/h2-7,12-15,20-24,32-33,35-36H,8-11,16-19,25-27H2,1H3,(H,40,45)(H,41,46)(H,42,43)/t32-,33-,35-,36-/m0/s1
InChIKey
XSZMLAWEZHCWLI-IZVAWUQISA-N
Compound name
5-[(4-methylphenyl)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

713.3247 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.33198 255.1
[M+Na]+ 736.31392 249.9
[M-H]- 712.31742 267.1
[M+NH4]+ 731.35852 248.8
[M+K]+ 752.28786 245.6
[M+H-H2O]+ 696.32196 241.5
[M+HCOO]- 758.32290 261.9
[M+CH3COO]- 772.33855 281.4
[M+Na-2H]- 734.29937 252.4
[M]+ 713.32415 251.3
[M]- 713.32525 251.3
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