CID 92131856

Ns00117057

Structural Information

Molecular Formula
C27H31ClFNO8
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CCCC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1
InChIKey
ZFNLYKVTHNLKNZ-BFZHNPFYSA-N
Compound name
(2S,3S,4S,5R)-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

551.17224 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.17952 228.7
[M+Na]+ 574.16146 237.7
[M+NH4]+ 569.20606 232.0
[M+K]+ 590.13540 232.0
[M-H]- 550.16496 231.2
[M+Na-2H]- 572.14691 231.4
[M]+ 551.17169 230.5
[M]- 551.17279 230.5
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.