CID 131750841

B-d-fructosyl-a-d-(6-o-(e))-feruloylglucoside

Structural Information

Molecular Formula
C21H28O12
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@@H]([C@H]([C@@H](O3)CO)O)O)CO)O)O)O
InChI
InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13+,15+,16-,17-,18+,19+,20+,21+/m0/s1
InChIKey
ASHAUBLELZYXKD-GASGSQLSSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

472.15808 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16536 205.1
[M+Na]+ 495.14730 209.0
[M+NH4]+ 490.19190 206.1
[M+K]+ 511.12124 210.7
[M-H]- 471.15080 204.6
[M+Na-2H]- 493.13275 202.3
[M]+ 472.15753 204.7
[M]- 472.15863 204.7
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

patents stripe