CID 118753476

Chembl3542357

Structural Information

Molecular Formula
C22H28N2O8
SMILES
C1=CC=C(C=C1)C(CNCCC2=CC(=C(C=C2)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H28N2O8/c23-14-7-6-12(8-9-24-11-15(25)13-4-2-1-3-5-13)10-16(14)31-22-19(28)17(26)18(27)20(32-22)21(29)30/h1-7,10,15,17-20,22,24-28H,8-9,11,23H2,(H,29,30)/t15?,17-,18-,19+,20-,22+/m0/s1
InChIKey
RTUDXGJPMYKMKG-VLUVEEBQSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-amino-5-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.18457 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19185 207.1
[M+Na]+ 471.17379 213.7
[M+NH4]+ 466.21839 208.9
[M+K]+ 487.14773 212.3
[M-H]- 447.17729 209.9
[M+Na-2H]- 469.15924 207.7
[M]+ 448.18402 208.0
[M]- 448.18512 208.0
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.