CID 11714761

Schembl14078437

Structural Information

Molecular Formula
C38H44BrN5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=CC=C3Br)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H44BrN5O6S/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
IWDPPTURZLCHMA-MKJGCKHTSA-N
Compound name
5-[(2-bromophenyl)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

777.21954 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.22682 251.9
[M+Na]+ 800.20876 249.0
[M-H]- 776.21226 265.3
[M+NH4]+ 795.25336 247.8
[M+K]+ 816.18270 239.0
[M+H-H2O]+ 760.21680 245.7
[M+HCOO]- 822.21774 257.4
[M+CH3COO]- 836.23339 281.4
[M+Na-2H]- 798.19421 250.8
[M]+ 777.21899 265.7
[M]- 777.22009 265.7
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