CID 169502236

5-hydroxy-6-methoxyduloxetine-glucuronide

Structural Information

Molecular Formula
C25H29NO9S
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC
InChI
InChI=1S/C25H29NO9S/c1-26-11-10-16(18-7-4-12-36-18)33-15-6-3-5-14-13(15)8-9-17(32-2)22(14)34-25-21(29)19(27)20(28)23(35-25)24(30)31/h3-9,12,16,19-21,23,25-29H,10-11H2,1-2H3,(H,30,31)/t16-,19-,20-,21+,23-,25?/m0/s1
InChIKey
YAGXEFDTWYZUEO-SJAIVRKUSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

519.1563 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.16358 215.7
[M+Na]+ 542.14552 218.3
[M-H]- 518.14902 221.5
[M+NH4]+ 537.19012 220.1
[M+K]+ 558.11946 217.1
[M+H-H2O]+ 502.15356 208.1
[M+HCOO]- 564.15450 224.1
[M+CH3COO]- 578.17015 239.3
[M+Na-2H]- 540.13097 212.8
[M]+ 519.15575 221.8
[M]- 519.15685 221.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.