CID 11686127

Schembl14078503

Structural Information

Molecular Formula
C39H45N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NC(=O)C3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H45N5O5/c45-37(40-31-20-10-12-22-34(31)48-26-28-14-4-1-5-15-28)25-44-33(24-36(43-44)42-38(46)30-18-8-3-9-19-30)39(47)41-32-21-11-13-23-35(32)49-27-29-16-6-2-7-17-29/h1-9,14-19,24,31-32,34-35H,10-13,20-23,25-27H2,(H,40,45)(H,41,47)(H,42,43,46)/t31-,32-,34-,35-/m0/s1
InChIKey
QMFXZKJZWHXTLH-IIFAZUGRSA-N
Compound name
5-benzamido-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

663.34204 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.34932 246.9
[M+Na]+ 686.33126 240.0
[M-H]- 662.33476 258.7
[M+NH4]+ 681.37586 241.4
[M+K]+ 702.30520 235.5
[M+H-H2O]+ 646.33930 231.2
[M+HCOO]- 708.34024 258.0
[M+CH3COO]- 722.35589 247.2
[M+Na-2H]- 684.31671 241.5
[M]+ 663.34149 239.2
[M]- 663.34259 239.2
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