CID 512898

Chembl5280882

Structural Information

Molecular Formula
C31H40F2N2O4S
SMILES
C1CCC(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/C31H40F2N2O4S/c32-26-6-8-28(9-7-26)40(38,39)17-12-23-10-15-34(16-11-23)19-25-20-35(22-31(30(36)37)13-1-2-14-31)21-29(25)24-4-3-5-27(33)18-24/h3-9,18,23,25,29H,1-2,10-17,19-22H2,(H,36,37)/t25-,29+/m0/s1
InChIKey
JLKKIAYYHXNZIY-ABYGYWHVSA-N
Compound name
1-[[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.2677 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.27498 236.7
[M+Na]+ 597.25692 237.9
[M-H]- 573.26042 244.0
[M+NH4]+ 592.30152 241.9
[M+K]+ 613.23086 231.3
[M+H-H2O]+ 557.26496 225.8
[M+HCOO]- 619.26590 239.0
[M+CH3COO]- 633.28155 246.6
[M+Na-2H]- 595.24237 226.4
[M]+ 574.26715 230.7
[M]- 574.26825 230.7
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.