CID 50993828

Chebi:70192

Structural Information

Molecular Formula
C13H16O5
SMILES
COC1=C(C=C2C(=C1)C[C@H]([C@@H](C2=O)CO)CO)O
InChI
InChI=1S/C13H16O5/c1-18-12-3-7-2-8(5-14)10(6-15)13(17)9(7)4-11(12)16/h3-4,8,10,14-16H,2,5-6H2,1H3/t8-,10-/m0/s1
InChIKey
WNTGJRDWTGWZJM-WPRPVWTQSA-N
Compound name
(2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

252.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.1
[M+Na]+ 275.08900 165.3
[M+NH4]+ 270.13360 160.7
[M+K]+ 291.06294 160.7
[M-H]- 251.09250 154.2
[M+Na-2H]- 273.07445 156.4
[M]+ 252.09923 155.4
[M]- 252.10033 155.4
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

No patent data available for this compound.