CID 29981146

4-hydroxyatomoxetine-o-glucuronide

Structural Information

Molecular Formula
C23H29NO8
SMILES
CC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O[C@H](CCNC)C3=CC=CC=C3
InChI
InChI=1S/C23H29NO8/c1-13-12-15(30-23-20(27)18(25)19(26)21(32-23)22(28)29)8-9-16(13)31-17(10-11-24-2)14-6-4-3-5-7-14/h3-9,12,17-21,23-27H,10-11H2,1-2H3,(H,28,29)/t17-,18+,19+,20-,21+,23-/m1/s1
InChIKey
DJWNPJFKTPNTAE-AJYYVVFWSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

447.18933 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.19661 205.1
[M+Na]+ 470.17855 206.9
[M-H]- 446.18205 209.6
[M+NH4]+ 465.22315 209.0
[M+K]+ 486.15249 205.9
[M+H-H2O]+ 430.18659 195.4
[M+HCOO]- 492.18753 216.8
[M+CH3COO]- 506.20318 229.0
[M+Na-2H]- 468.16400 201.7
[M]+ 447.18878 205.1
[M]- 447.18988 205.1
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.