CID 16074243

Schembl14078562

Structural Information

Molecular Formula
C41H46N6O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C41H46N6O6S/c48-39(43-32-19-7-9-21-35(32)52-27-29-13-3-1-4-14-29)26-47-34(41(49)44-33-20-8-10-22-36(33)53-28-30-15-5-2-6-16-30)25-38(45-47)46-54(50,51)37-23-11-17-31-18-12-24-42-40(31)37/h1-6,11-18,23-25,32-33,35-36H,7-10,19-22,26-28H2,(H,43,48)(H,44,49)(H,45,46)/t32-,33-,35-,36-/m0/s1
InChIKey
LCIMNNMDTFVUGS-IZVAWUQISA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-(quinolin-8-ylsulfonylamino)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

750.31995 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.32723 254.2
[M+Na]+ 773.30917 249.9
[M-H]- 749.31267 265.7
[M+NH4]+ 768.35377 245.8
[M+K]+ 789.28311 245.2
[M+H-H2O]+ 733.31721 240.0
[M+HCOO]- 795.31815 259.9
[M+CH3COO]- 809.33380 254.0
[M+Na-2H]- 771.29462 255.4
[M]+ 750.31940 251.3
[M]- 750.32050 251.3
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