CID 516223

Chembl176933

Structural Information

Molecular Formula
C36H46F4N4O3
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=C(C=C5)OCC(F)(F)F
InChI
InChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28-,32+,34+/m0/s1
InChIKey
BYGHXMKCHHHFAS-FZKFUBHISA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-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

658.3506 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.35788 258.3
[M+Na]+ 681.33982 258.1
[M-H]- 657.34332 261.3
[M+NH4]+ 676.38442 254.8
[M+K]+ 697.31376 250.4
[M+H-H2O]+ 641.34786 242.3
[M+HCOO]- 703.34880 258.3
[M+CH3COO]- 717.36445 269.2
[M+Na-2H]- 679.32527 242.5
[M]+ 658.35005 251.8
[M]- 658.35115 251.8
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.