CID 16074239

Schembl14078557

Structural Information

Molecular Formula
C43H52N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C43H52N6O5/c50-41(44-35-20-10-12-22-39(35)53-30-32-14-4-1-5-15-32)29-49-38(42(51)45-36-21-11-13-23-40(36)54-31-33-16-6-2-7-17-33)28-37(46-49)43(52)48-26-24-47(25-27-48)34-18-8-3-9-19-34/h1-9,14-19,28,35-36,39-40H,10-13,20-27,29-31H2,(H,44,50)(H,45,51)/t35-,36-,39-,40-/m0/s1
InChIKey
LFCULBGPLCNFEA-KEAHXZLPSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-5-(4-phenylpiperazine-1-carbonyl)pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

732.3999 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.40718 258.4
[M+Na]+ 755.38912 249.3
[M-H]- 731.39262 269.1
[M+NH4]+ 750.43372 246.9
[M+K]+ 771.36306 243.8
[M+H-H2O]+ 715.39716 240.0
[M+HCOO]- 777.39810 261.1
[M+CH3COO]- 791.41375 255.6
[M+Na-2H]- 753.37457 249.5
[M]+ 732.39935 246.8
[M]- 732.40045 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