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
2
Annotation Hits

18
References

487
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 164.9
[M+Na]+ 321.09448 170.6
[M-H]- 297.09798 167.2
[M+NH4]+ 316.13908 176.1
[M+K]+ 337.06842 169.4
[M+H-H2O]+ 281.10252 158.3
[M+HCOO]- 343.10346 178.5
[M+CH3COO]- 357.11911 195.4
[M+Na-2H]- 319.07993 164.9
[M]+ 298.10471 164.0
[M]- 298.10581 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.