CID 512893

3-[(3s,4s)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]-1-piperidyl]methyl]pyrrolidin-1-yl]-2,2-dimethyl-propanoic acid

Structural Information

Molecular Formula
C29H38F2N2O4S
SMILES
CC(C)(CN1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)CCS(=O)(=O)C4=CC=C(C=C4)F)C(=O)O
InChI
InChI=1S/C29H38F2N2O4S/c1-29(2,28(34)35)20-33-18-23(27(19-33)22-4-3-5-25(31)16-22)17-32-13-10-21(11-14-32)12-15-38(36,37)26-8-6-24(30)7-9-26/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,34,35)/t23-,27+/m0/s1
InChIKey
ZWIFXENMYAEYAE-WNCULLNHSA-N
Compound name
3-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.252 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.25928 231.7
[M+Na]+ 571.24122 233.6
[M-H]- 547.24472 236.1
[M+NH4]+ 566.28582 234.6
[M+K]+ 587.21516 226.9
[M+H-H2O]+ 531.24926 220.3
[M+HCOO]- 593.25020 233.4
[M+CH3COO]- 607.26585 245.3
[M+Na-2H]- 569.22667 224.5
[M]+ 548.25145 228.0
[M]- 548.25255 228.0
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.