CID 16074245

Schembl14078564

Structural Information

Molecular Formula
C37H49N5O7
SMILES
COC(CNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OC
InChI
InChI=1S/C37H49N5O7/c1-46-35(47-2)22-38-36(44)30-21-31(37(45)40-29-18-10-12-20-33(29)49-25-27-15-7-4-8-16-27)42(41-30)23-34(43)39-28-17-9-11-19-32(28)48-24-26-13-5-3-6-14-26/h3-8,13-16,21,28-29,32-33,35H,9-12,17-20,22-25H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/t28-,29-,32-,33-/m0/s1
InChIKey
QFPKVHOXWJZSOE-IKFSTVPESA-N
Compound name
3-N-(2,2-dimethoxyethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

675.3632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.37048 250.2
[M+Na]+ 698.35242 242.2
[M-H]- 674.35592 259.4
[M+NH4]+ 693.39702 244.7
[M+K]+ 714.32636 240.8
[M+H-H2O]+ 658.36046 235.7
[M+HCOO]- 720.36140 260.6
[M+CH3COO]- 734.37705 278.8
[M+Na-2H]- 696.33787 243.4
[M]+ 675.36265 246.8
[M]- 675.36375 246.8
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