CID 16074197

Schembl13806880

Structural Information

Molecular Formula
C39H44N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)C3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H44N4O5/c44-37(40-31-20-10-12-22-35(31)47-26-28-14-4-1-5-15-28)25-43-34(24-33(42-43)38(45)30-18-8-3-9-19-30)39(46)41-32-21-11-13-23-36(32)48-27-29-16-6-2-7-17-29/h1-9,14-19,24,31-32,35-36H,10-13,20-23,25-27H2,(H,40,44)(H,41,46)/t31-,32-,35-,36-/m0/s1
InChIKey
GJTDACBSWDYPIP-VOIOCNMVSA-N
Compound name
5-benzoyl-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

3
Patents

648.3312 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33848 248.1
[M+Na]+ 671.32042 242.0
[M-H]- 647.32392 259.9
[M+NH4]+ 666.36502 243.4
[M+K]+ 687.29436 237.0
[M+H-H2O]+ 631.32846 232.3
[M+HCOO]- 693.32940 258.0
[M+CH3COO]- 707.34505 248.6
[M+Na-2H]- 669.30587 241.1
[M]+ 648.33065 240.7
[M]- 648.33175 240.7
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