CID 512894

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

Structural Information

Molecular Formula
C31H42F2N2O4S
SMILES
CCC(CC)(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/C31H42F2N2O4S/c1-3-31(4-2,30(36)37)22-35-20-25(29(21-35)24-6-5-7-27(33)18-24)19-34-15-12-23(13-16-34)14-17-40(38,39)28-10-8-26(32)9-11-28/h5-11,18,23,25,29H,3-4,12-17,19-22H2,1-2H3,(H,36,37)/t25-,29+/m0/s1
InChIKey
GKHVJYQYSCTTRI-ABYGYWHVSA-N
Compound name
2-ethyl-2-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2833 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29058 239.6
[M+Na]+ 599.27252 240.6
[M-H]- 575.27602 243.6
[M+NH4]+ 594.31712 241.3
[M+K]+ 615.24646 233.6
[M+H-H2O]+ 559.28056 227.9
[M+HCOO]- 621.28150 240.6
[M+CH3COO]- 635.29715 250.9
[M+Na-2H]- 597.25797 231.6
[M]+ 576.28275 236.5
[M]- 576.28385 236.5
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.