CID 11549493

Schembl14078482

Structural Information

Molecular Formula
C38H43ClFN5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=C(C=C(C=C3)F)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43ClFN5O6S/c39-29-21-28(40)19-20-35(29)52(48,49)44-36-22-32(38(47)42-31-16-8-10-18-34(31)51-25-27-13-5-2-6-14-27)45(43-36)23-37(46)41-30-15-7-9-17-33(30)50-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,30-31,33-34H,7-10,15-18,23-25H2,(H,41,46)(H,42,47)(H,43,44)/t30-,31-,33-,34-/m0/s1
InChIKey
GFLVLZSGXUYKES-MKJGCKHTSA-N
Compound name
5-[(2-chloro-4-fluorophenyl)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

751.2607 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.26798 261.7
[M+Na]+ 774.24992 258.6
[M-H]- 750.25342 273.0
[M+NH4]+ 769.29452 255.3
[M+K]+ 790.22386 253.3
[M+H-H2O]+ 734.25796 247.9
[M+HCOO]- 796.25890 263.6
[M+CH3COO]- 810.27455 285.3
[M+Na-2H]- 772.23537 257.9
[M]+ 751.26015 260.3
[M]- 751.26125 260.3
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