CID 16074215

Schembl14078531

Structural Information

Molecular Formula
C37H49N5O6
SMILES
CC(C)(C)ONC(=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
InChI
InChI=1S/C37H49N5O6/c1-37(2,3)48-41-35(44)30-22-31(36(45)39-29-19-11-13-21-33(29)47-25-27-16-8-5-9-17-27)42(40-30)23-34(43)38-28-18-10-12-20-32(28)46-24-26-14-6-4-7-15-26/h4-9,14-17,22,28-29,32-33H,10-13,18-21,23-25H2,1-3H3,(H,38,43)(H,39,45)(H,41,44)/t28-,29-,32-,33-/m0/s1
InChIKey
MKKZYARFTQBWDO-IKFSTVPESA-N
Compound name
3-N-[(2-methylpropan-2-yl)oxy]-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

659.3683 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.37558 249.6
[M+Na]+ 682.35752 242.7
[M-H]- 658.36102 259.1
[M+NH4]+ 677.40212 245.2
[M+K]+ 698.33146 240.5
[M+H-H2O]+ 642.36556 235.8
[M+HCOO]- 704.36650 259.2
[M+CH3COO]- 718.38215 275.8
[M+Na-2H]- 680.34297 244.8
[M]+ 659.36775 244.9
[M]- 659.36885 244.9
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