CID 516300

Chembl366600

Structural Information

Molecular Formula
C36H46ClFN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H46ClFN4O2/c1-2-42-34(21-32(39-42)19-25-11-13-30(37)14-12-25)26-15-17-40(18-16-26)22-29-23-41(24-33(29)28-9-6-10-31(38)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKey
RTBAIVWNBSQJJO-HMQVCXRFSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-chlorophenyl)methyl]-2-ethylpyrazol-3-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

620.32935 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33663 252.1
[M+Na]+ 643.31857 250.8
[M-H]- 619.32207 260.2
[M+NH4]+ 638.36317 250.1
[M+K]+ 659.29251 241.4
[M+H-H2O]+ 603.32661 236.1
[M+HCOO]- 665.32755 249.8
[M+CH3COO]- 679.34320 252.4
[M+Na-2H]- 641.30402 235.1
[M]+ 620.32880 243.7
[M]- 620.32990 243.7
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.