CID 154699627

Ns00117381

Structural Information

Molecular Formula
C23H22N2O9
SMILES
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/C#N
InChI
InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-15(26)16(9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1
InChIKey
GYLASZALTGFHAR-DLYXBSSTSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.13254 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.13982 207.9
[M+Na]+ 493.12176 214.6
[M+NH4]+ 488.16636 205.8
[M+K]+ 509.09570 210.1
[M-H]- 469.12526 201.8
[M+Na-2H]- 491.10721 205.6
[M]+ 470.13199 205.6
[M]- 470.13309 205.6
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.