CID 516264

Chembl367169

Structural Information

Molecular Formula
C35H44FN5O2
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](C(=O)O)C(C)(C)C
InChI
InChI=1S/C35H44FN5O2/c1-5-41-32(19-30(38-41)17-24-9-11-25(20-37)12-10-24)26-13-15-39(16-14-26)21-28-22-40(33(34(42)43)35(2,3)4)23-31(28)27-7-6-8-29(36)18-27/h6-12,18-19,26,28,31,33H,5,13-17,21-23H2,1-4H3,(H,42,43)/t28-,31+,33-/m0/s1
InChIKey
OLUONKODHNDKJM-HQRWHSCBSA-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]-3,3-dimethylbutanoic 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 240.9
[M+Na]+ 608.33712 244.0
[M-H]- 584.34062 244.1
[M+NH4]+ 603.38172 239.7
[M+K]+ 624.31106 233.5
[M+H-H2O]+ 568.34516 220.7
[M+HCOO]- 630.34610 242.6
[M+CH3COO]- 644.36175 261.6
[M+Na-2H]- 606.32257 228.3
[M]+ 585.34735 230.4
[M]- 585.34845 230.4
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.