CID 512896

1-({(3s,4s)-3-(3-fluorophenyl)-4-[(4-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1-piperidinyl)methyl]-1-pyrrolidinyl}methyl)cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C30H38F2N2O4S
SMILES
C1CC(C1)(CN2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)CCS(=O)(=O)C5=CC=C(C=C5)F)C(=O)O
InChI
InChI=1S/C30H38F2N2O4S/c31-25-5-7-27(8-6-25)39(37,38)16-11-22-9-14-33(15-10-22)18-24-19-34(21-30(29(35)36)12-2-13-30)20-28(24)23-3-1-4-26(32)17-23/h1,3-8,17,22,24,28H,2,9-16,18-21H2,(H,35,36)/t24-,28+/m0/s1
InChIKey
SIFICYQPIZYUPT-RBJSKKJNSA-N
Compound name
1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.252 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.25928 230.6
[M+Na]+ 583.24122 230.1
[M-H]- 559.24472 236.4
[M+NH4]+ 578.28582 228.0
[M+K]+ 599.21516 226.8
[M+H-H2O]+ 543.24926 212.8
[M+HCOO]- 605.25020 231.7
[M+CH3COO]- 619.26585 246.9
[M+Na-2H]- 581.22667 222.0
[M]+ 560.25145 233.5
[M]- 560.25255 233.5
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.