CID 6438627

4oh-stil-2-o-glu

Structural Information

Molecular Formula
C20H22O9
SMILES
C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C20H22O9/c21-9-16(26)18(27)19(28)17(10-22)29-20-12(7-14(24)8-15(20)25)4-1-11-2-5-13(23)6-3-11/h1-8,10,16-19,21,23-28H,9H2/b4-1+/t16-,17+,18-,19-/m1/s1
InChIKey
MVLAQMAASMXVFP-GBTPOCJQSA-N
Compound name
(2R,3S,4R,5R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

140
References

21
Patents

406.12637 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13365 193.3
[M+Na]+ 429.11559 199.8
[M+NH4]+ 424.16019 194.0
[M+K]+ 445.08953 199.8
[M-H]- 405.11909 189.9
[M+Na-2H]- 427.10104 192.6
[M]+ 406.12582 192.4
[M]- 406.12692 192.4
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