CID 516292

Chembl174214

Structural Information

Molecular Formula
C38H53FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(C)(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1
InChIKey
JQPRDWQRAAFLTI-AUFCLJJTSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butylphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.4153 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42258 255.3
[M+Na]+ 639.40452 255.0
[M-H]- 615.40802 262.3
[M+NH4]+ 634.44912 254.1
[M+K]+ 655.37846 247.9
[M+H-H2O]+ 599.41256 242.5
[M+HCOO]- 661.41350 257.0
[M+CH3COO]- 675.42915 264.7
[M+Na-2H]- 637.38997 242.4
[M]+ 616.41475 250.9
[M]- 616.41585 250.9
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.