CID 16074171

Schembl14078409

Structural Information

Molecular Formula
C38H44IN5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)I)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H44IN5O6S/c39-29-19-21-30(22-20-29)51(47,48)43-36-23-33(38(46)41-32-16-8-10-18-35(32)50-26-28-13-5-2-6-14-28)44(42-36)24-37(45)40-31-15-7-9-17-34(31)49-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,34-35H,7-10,15-18,24-26H2,(H,40,45)(H,41,46)(H,42,43)/t31-,32-,34-,35-/m0/s1
InChIKey
SMCFJFQZAAWCGM-IIFAZUGRSA-N
Compound name
5-[(4-iodophenyl)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

825.2057 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.21298 269.1
[M+Na]+ 848.19492 257.5
[M-H]- 824.19842 272.9
[M+NH4]+ 843.23952 258.8
[M+K]+ 864.16886 258.8
[M+H-H2O]+ 808.20296 251.9
[M+HCOO]- 870.20390 271.2
[M+CH3COO]- 884.21955 283.4
[M+Na-2H]- 846.18037 255.5
[M]+ 825.20515 261.9
[M]- 825.20625 261.9
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