CID 92123

Picein

Structural Information

Molecular Formula
C14H18O7
SMILES
CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
GOZCEKPKECLKNO-RKQHYHRCSA-N
Compound name
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

409
Patents

298.10526 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11254 165.7
[M+Na]+ 321.09448 175.2
[M+NH4]+ 316.13908 170.2
[M+K]+ 337.06842 173.2
[M-H]- 297.09798 166.8
[M+Na-2H]- 319.07993 167.1
[M]+ 298.10471 166.9
[M]- 298.10581 166.9
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