CID 512890

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

Structural Information

Molecular Formula
C36H47FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)CC6(CCCCC6)C(=O)O
InChI
InChI=1S/C36H47FN4O2/c1-2-41-34(22-32(38-41)20-27-10-5-3-6-11-27)28-14-18-39(19-15-28)23-30-24-40(25-33(30)29-12-9-13-31(37)21-29)26-36(35(42)43)16-7-4-8-17-36/h3,5-6,9-13,21-22,28,30,33H,2,4,7-8,14-20,23-26H2,1H3,(H,42,43)/t30-,33+/m0/s1
InChIKey
SKTAQFGEDJSSSB-BZKUTMRRSA-N
Compound name
1-[[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.3683 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.37558 244.8
[M+Na]+ 609.35752 243.5
[M-H]- 585.36102 253.0
[M+NH4]+ 604.40212 245.1
[M+K]+ 625.33146 234.7
[M+H-H2O]+ 569.36556 228.4
[M+HCOO]- 631.36650 248.2
[M+CH3COO]- 645.38215 245.8
[M+Na-2H]- 607.34297 230.9
[M]+ 586.36775 234.2
[M]- 586.36885 234.2
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.