CID 516208

Chembl171468

Structural Information

Molecular Formula
C35H44FN5O2
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC(=CC=C5)C#N
InChI
InChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,21-23H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1
InChIKey
FXLAPFPCYPOHJC-YFWLMSIWSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3-cyanophenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.3479 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.35518 237.5
[M+Na]+ 608.33712 240.0
[M-H]- 584.34062 240.4
[M+NH4]+ 603.38172 236.0
[M+K]+ 624.31106 229.2
[M+H-H2O]+ 568.34516 216.8
[M+HCOO]- 630.34610 239.8
[M+CH3COO]- 644.36175 238.0
[M+Na-2H]- 606.32257 223.1
[M]+ 585.34735 227.1
[M]- 585.34845 227.1
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.