CID 11693391

Schembl14078490

Structural Information

Molecular Formula
C38H43F2N5O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=C(C=C(C=C3)F)F)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H43F2N5O6S/c39-28-19-20-35(29(40)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
AFDFQDLJTIIKNT-MKJGCKHTSA-N
Compound name
5-[(2,4-difluorophenyl)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

735.2902 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.29748 258.8
[M+Na]+ 758.27942 255.0
[M-H]- 734.28292 268.6
[M+NH4]+ 753.32402 251.8
[M+K]+ 774.25336 249.8
[M+H-H2O]+ 718.28746 243.6
[M+HCOO]- 780.28840 263.8
[M+CH3COO]- 794.30405 284.8
[M+Na-2H]- 756.26487 254.7
[M]+ 735.28965 253.6
[M]- 735.29075 253.6
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