CID 154699721

Ns00117461

Structural Information

Molecular Formula
C23H29NO8
SMILES
CNCC[C@H](C1=CC=CC=C1)OC2=CC=CC=C2COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C23H29NO8/c1-24-12-11-17(14-7-3-2-4-8-14)31-16-10-6-5-9-15(16)13-30-23-20(27)18(25)19(26)21(32-23)22(28)29/h2-10,17-21,23-27H,11-13H2,1H3,(H,28,29)/t17-,18+,19+,20-,21+,23?/m1/s1
InChIKey
JTFZJNBQBJLYRG-RBEFBJKVSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-[(1R)-3-(methylamino)-1-phenylpropoxy]phenyl]methoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.18933 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.19661 206.8
[M+Na]+ 470.17855 215.1
[M+NH4]+ 465.22315 209.6
[M+K]+ 486.15249 212.3
[M-H]- 446.18205 210.0
[M+Na-2H]- 468.16400 208.9
[M]+ 447.18878 208.3
[M]- 447.18988 208.3
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.