CID 11571282

Schembl14078494

Structural Information

Molecular Formula
C38H44ClN5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H44ClN5O6S/c39-29-16-11-17-30(22-29)51(47,48)43-36-23-33(38(46)41-32-19-8-10-21-35(32)50-26-28-14-5-2-6-15-28)44(42-36)24-37(45)40-31-18-7-9-20-34(31)49-25-27-12-3-1-4-13-27/h1-6,11-17,22-23,31-32,34-35H,7-10,18-21,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t31-,32-,34-,35-/m0/s1
InChIKey
KKMZAKXISMDZCI-IIFAZUGRSA-N
Compound name
5-[(3-chlorophenyl)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

733.2701 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.27738 257.5
[M+Na]+ 756.25932 253.6
[M-H]- 732.26282 269.8
[M+NH4]+ 751.30392 251.7
[M+K]+ 772.23326 248.8
[M+H-H2O]+ 716.26736 244.6
[M+HCOO]- 778.26830 260.6
[M+CH3COO]- 792.28395 281.5
[M+Na-2H]- 754.24477 255.0
[M]+ 733.26955 256.4
[M]- 733.27065 256.4
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