CID 16074249

Schembl14078573

Structural Information

Molecular Formula
C37H47N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N3CCOCC3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C37H47N5O6/c43-35(38-29-15-7-9-17-33(29)47-25-27-11-3-1-4-12-27)24-42-32(23-31(40-42)37(45)41-19-21-46-22-20-41)36(44)39-30-16-8-10-18-34(30)48-26-28-13-5-2-6-14-28/h1-6,11-14,23,29-30,33-34H,7-10,15-22,24-26H2,(H,38,43)(H,39,44)/t29-,30-,33-,34-/m0/s1
InChIKey
YYCQKKZJFBKBPP-ANFUHZJESA-N
Compound name
5-(morpholine-4-carbonyl)-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

657.35266 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.35994 247.1
[M+Na]+ 680.34188 239.2
[M-H]- 656.34538 257.5
[M+NH4]+ 675.38648 239.2
[M+K]+ 696.31582 236.4
[M+H-H2O]+ 640.34992 231.1
[M+HCOO]- 702.35086 251.7
[M+CH3COO]- 716.36651 246.3
[M+Na-2H]- 678.32733 238.9
[M]+ 657.35211 237.6
[M]- 657.35321 237.6
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