CID 512895

1-[[(3s,4s)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C31H38F4N2O2
SMILES
C1CC(C1)(CN2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)CCC(C5=CC=C(C=C5)F)(F)F)C(=O)O
InChI
InChI=1S/C31H38F4N2O2/c32-26-7-5-25(6-8-26)31(34,35)14-9-22-10-15-36(16-11-22)18-24-19-37(21-30(29(38)39)12-2-13-30)20-28(24)23-3-1-4-27(33)17-23/h1,3-8,17,22,24,28H,2,9-16,18-21H2,(H,38,39)/t24-,28+/m0/s1
InChIKey
CMUYJHMNBHURLU-RBJSKKJNSA-N
Compound name
1-[[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2869 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29418 235.1
[M+Na]+ 569.27612 235.4
[M-H]- 545.27962 238.8
[M+NH4]+ 564.32072 232.9
[M+K]+ 585.25006 230.2
[M+H-H2O]+ 529.28416 215.0
[M+HCOO]- 591.28510 237.6
[M+CH3COO]- 605.30075 248.3
[M+Na-2H]- 567.26157 225.0
[M]+ 546.28635 232.3
[M]- 546.28745 232.3
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.