CID 516289

Chembl369235

Structural Information

Molecular Formula
C38H47FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC3=CC=CC=C3C=C2)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C38H47FN4O2/c1-5-43-35(22-33(40-43)20-26-13-14-27-9-6-7-10-29(27)19-26)28-15-17-41(18-16-28)23-31-24-42(36(37(44)45)38(2,3)4)25-34(31)30-11-8-12-32(39)21-30/h6-14,19,21-22,28,31,34,36H,5,15-18,20,23-25H2,1-4H3,(H,44,45)/t31-,34+,36-/m0/s1
InChIKey
CHOHDRRBJZPQIH-URSHZUDISA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-(naphthalen-2-ylmethyl)pyrazol-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

610.3683 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37558 253.4
[M+Na]+ 633.35752 254.6
[M-H]- 609.36102 261.3
[M+NH4]+ 628.40212 252.8
[M+K]+ 649.33146 245.9
[M+H-H2O]+ 593.36556 239.2
[M+HCOO]- 655.36650 257.3
[M+CH3COO]- 669.38215 255.2
[M+Na-2H]- 631.34297 241.7
[M]+ 610.36775 249.3
[M]- 610.36885 249.3
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.