CID 516362

Chembl175327

Structural Information

Molecular Formula
C34H43FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](CC6CC6)C(=O)O
InChI
InChI=1S/C34H43FN4O2/c1-2-39-32(20-30(36-39)17-24-7-4-3-5-8-24)26-13-15-37(16-14-26)21-28-22-38(33(34(40)41)18-25-11-12-25)23-31(28)27-9-6-10-29(35)19-27/h3-10,19-20,25-26,28,31,33H,2,11-18,21-23H2,1H3,(H,40,41)/t28-,31+,33+/m0/s1
InChIKey
WYEUTPJDGLHBSW-HTGHOQDLSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

558.337 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.34428 232.4
[M+Na]+ 581.32622 234.2
[M-H]- 557.32972 241.4
[M+NH4]+ 576.37082 228.7
[M+K]+ 597.30016 225.1
[M+H-H2O]+ 541.33426 219.6
[M+HCOO]- 603.33520 239.9
[M+CH3COO]- 617.35085 235.0
[M+Na-2H]- 579.31167 219.6
[M]+ 558.33645 228.4
[M]- 558.33755 228.4
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.