CID 11535087

Schembl14078509

Structural Information

Molecular Formula
C38H43Cl2N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43Cl2N5O6S/c39-28-19-20-29(40)35(21-28)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
TYYFUHKGUIHZKT-MKJGCKHTSA-N
Compound name
5-[(2,5-dichlorophenyl)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

767.23114 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.23842 262.9
[M+Na]+ 790.22036 260.3
[M-H]- 766.22386 275.1
[M+NH4]+ 785.26496 257.0
[M+K]+ 806.19430 255.4
[M+H-H2O]+ 750.22840 250.7
[M+HCOO]- 812.22934 261.5
[M+CH3COO]- 826.24499 285.3
[M+Na-2H]- 788.20581 259.3
[M]+ 767.23059 264.4
[M]- 767.23169 264.4
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