CID 118753320

Chembl3527396

Structural Information

Molecular Formula
C27H32ClFNO9
SMILES
C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(CCCC(=O)C3=CC=C(C=C3)F)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C27H31ClFNO9/c28-18-7-5-17(6-8-18)27(37)11-14-30(15-12-27,13-1-2-20(31)16-3-9-19(29)10-4-16)39-26-23(34)21(32)22(33)24(38-26)25(35)36/h3-10,21-24,26,32-34,37H,1-2,11-15H2/p+1/t21-,22-,23+,24-,26-,27?,30?/m0/s1
InChIKey
MBLMQXUEJPCNQG-CERCPEJVSA-O
Compound name
(2S,3S,4S,5R,6S)-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-1-ium-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.18228 226.0
[M+Na]+ 591.16422 236.1
[M+NH4]+ 586.20882 231.2
[M+K]+ 607.13816 230.1
[M-H]- 567.16772 229.4
[M+Na-2H]- 589.14967 230.8
[M]+ 568.17445 228.8
[M]- 568.17555 228.8
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.