CID 516351

Chembl174303

Structural Information

Molecular Formula
C33H40ClFN4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=CC(=NN5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C33H40ClFN4O2/c34-27-11-9-22(10-12-27)30-18-31(37-36-30)23-13-15-38(16-14-23)19-26-20-39(21-29(26)25-7-4-8-28(35)17-25)32(33(40)41)24-5-2-1-3-6-24/h4,7-12,17-18,23-24,26,29,32H,1-3,5-6,13-16,19-21H2,(H,36,37)(H,40,41)/t26-,29+,32+/m0/s1
InChIKey
RPCZLCGFLIHYAS-MRPJDYLLSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2824 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.28968 238.2
[M+Na]+ 601.27162 237.0
[M-H]- 577.27512 245.3
[M+NH4]+ 596.31622 237.1
[M+K]+ 617.24556 227.5
[M+H-H2O]+ 561.27966 223.0
[M+HCOO]- 623.28060 235.6
[M+CH3COO]- 637.29625 239.0
[M+Na-2H]- 599.25707 223.3
[M]+ 578.28185 227.0
[M]- 578.28295 227.0
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.