CID 516193

Chembl176337

Structural Information

Molecular Formula
C36H47FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3CC3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C36H47FN4O3/c1-4-41-34(20-30(38-41)18-25-8-10-31(11-9-25)44-32-12-13-32)26-14-16-39(17-15-26)21-28-22-40(35(24(2)3)36(42)43)23-33(28)27-6-5-7-29(37)19-27/h5-11,19-20,24,26,28,32-33,35H,4,12-18,21-23H2,1-3H3,(H,42,43)/t28-,33+,35+/m0/s1
InChIKey
JLVJXUOOJFCQIH-GCFSYYHISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-cyclopropyloxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.3632 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.37048 241.1
[M+Na]+ 625.35242 242.2
[M-H]- 601.35592 250.3
[M+NH4]+ 620.39702 235.8
[M+K]+ 641.32636 234.0
[M+H-H2O]+ 585.36046 229.0
[M+HCOO]- 647.36140 247.2
[M+CH3COO]- 661.37705 243.0
[M+Na-2H]- 623.33787 226.4
[M]+ 602.36265 239.1
[M]- 602.36375 239.1
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

No patent data available for this compound.