CID 16074300

Schembl14078639

Structural Information

Molecular Formula
C47H53N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)NCC(C5=CC=CC=C5)C6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C47H53N5O5/c53-45(49-39-25-13-15-27-43(39)56-32-34-17-5-1-6-18-34)31-52-42(47(55)50-40-26-14-16-28-44(40)57-33-35-19-7-2-8-20-35)29-41(51-52)46(54)48-30-38(36-21-9-3-10-22-36)37-23-11-4-12-24-37/h1-12,17-24,29,38-40,43-44H,13-16,25-28,30-33H2,(H,48,54)(H,49,53)(H,50,55)/t39?,40-,43-,44-/m0/s1
InChIKey
JIPQDZJXLVGOQE-FJTCFXDWSA-N
Compound name
3-N-(2,2-diphenylethyl)-1-[2-oxo-2-[[(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

767.40466 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.41194 263.7
[M+Na]+ 790.39388 253.5
[M-H]- 766.39738 276.6
[M+NH4]+ 785.43848 253.0
[M+K]+ 806.36782 249.1
[M+H-H2O]+ 750.40192 246.4
[M+HCOO]- 812.40286 271.7
[M+CH3COO]- 826.41851 261.3
[M+Na-2H]- 788.37933 256.6
[M]+ 767.40411 254.8
[M]- 767.40521 254.8
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