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 153.3
[M+Na]+ 275.08900 161.4
[M-H]- 251.09250 154.2
[M+NH4]+ 270.13360 170.1
[M+K]+ 291.06294 158.1
[M+H-H2O]+ 235.09704 148.0
[M+HCOO]- 297.09798 170.0
[M+CH3COO]- 311.11363 190.0
[M+Na-2H]- 273.07445 156.1
[M]+ 252.09923 153.6
[M]- 252.10033 153.6
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.