CID 154699642

Ns00117393

Structural Information

Molecular Formula
C28H33NO9
SMILES
C1CN(CCC1CC2CC3=CC(=C(C=C3C2=O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CC5=CC=CC=C5
InChI
InChI=1S/C28H33NO9/c30-20-13-19-17(12-21(20)37-28-25(34)23(32)24(33)26(38-28)27(35)36)11-18(22(19)31)10-15-6-8-29(9-7-15)14-16-4-2-1-3-5-16/h1-5,12-13,15,18,23-26,28,30,32-34H,6-11,14H2,(H,35,36)/t18?,23-,24-,25+,26-,28?/m0/s1
InChIKey
HJVSDNWYXFSKGL-XUCPCBLWSA-N
Compound name
(2S,3S,4S,5R)-6-[[2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-1-oxo-2,3-dihydroinden-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2155 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22278 225.4
[M+Na]+ 550.20472 233.4
[M+NH4]+ 545.24932 227.9
[M+K]+ 566.17866 232.7
[M-H]- 526.20822 229.2
[M+Na-2H]- 548.19017 224.7
[M]+ 527.21495 227.0
[M]- 527.21605 227.0
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.