CID 516302

Chembl368459

Structural Information

Molecular Formula
C37H46FN5O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C#N)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C37H46FN5O2/c1-2-43-35(21-33(40-43)19-26-11-13-27(22-39)14-12-26)28-15-17-41(18-16-28)23-31-24-42(25-34(31)30-9-6-10-32(38)20-30)36(37(44)45)29-7-4-3-5-8-29/h6,9-14,20-21,28-29,31,34,36H,2-5,7-8,15-19,23-25H2,1H3,(H,44,45)/t31-,34+,36+/m0/s1
InChIKey
JLBKIRLQWICEER-FFPQSLRISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-cyanophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.3635 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.37078 241.0
[M+Na]+ 634.35272 241.9
[M-H]- 610.35622 245.0
[M+NH4]+ 629.39732 237.7
[M+K]+ 650.32666 229.2
[M+H-H2O]+ 594.36076 219.1
[M+HCOO]- 656.36170 240.7
[M+CH3COO]- 670.37735 240.1
[M+Na-2H]- 632.33817 225.7
[M]+ 611.36295 225.6
[M]- 611.36405 225.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.