CID 512887

2-[[(3s,4s)-3-[[4-(5-benzyl-2-ethyl-pyrazol-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methyl-pentanoic acid

Structural Information

Molecular Formula
C35H47FN4O2
SMILES
CCCC(C)(CN1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C35H47FN4O2/c1-4-16-35(3,34(41)42)25-39-23-29(32(24-39)28-12-9-13-30(36)20-28)22-38-17-14-27(15-18-38)33-21-31(37-40(33)5-2)19-26-10-7-6-8-11-26/h6-13,20-21,27,29,32H,4-5,14-19,22-25H2,1-3H3,(H,41,42)/t29-,32+,35?/m0/s1
InChIKey
HZMONVZWBXKSMJ-SWDBJUOJSA-N
Compound name
2-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3683 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.37558 245.0
[M+Na]+ 597.35752 245.1
[M-H]- 573.36102 251.5
[M+NH4]+ 592.40212 245.0
[M+K]+ 613.33146 236.8
[M+H-H2O]+ 557.36556 230.8
[M+HCOO]- 619.36650 250.2
[M+CH3COO]- 633.38215 254.9
[M+Na-2H]- 595.34297 233.1
[M]+ 574.36775 240.2
[M]- 574.36885 240.2
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.