CID 516329

Chembl367863

Structural Information

Molecular Formula
C36H45F3N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5CC(F)(F)F)CC6=CC=CC=C6
InChI
InChI=1S/C36H45F3N4O2/c37-36(38,39)25-43-33(21-31(40-43)20-26-10-4-1-5-11-26)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29/h1-2,4-7,10-13,21,28-30,32,34H,3,8-9,14-20,22-25H2,(H,44,45)/t30-,32+,34+/m0/s1
InChIKey
KYMFFPXQUJYRLZ-DEIXXNFJSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-benzyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.3495 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.35678 247.8
[M+Na]+ 645.33872 244.6
[M-H]- 621.34222 253.3
[M+NH4]+ 640.38332 244.5
[M+K]+ 661.31266 236.0
[M+H-H2O]+ 605.34676 230.8
[M+HCOO]- 667.34770 246.5
[M+CH3COO]- 681.36335 247.2
[M+Na-2H]- 643.32417 233.3
[M]+ 622.34895 233.9
[M]- 622.35005 233.9
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.