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]+ 253.107056 153.3
[M+Na]+ 275.088998 161.4
[M-H]- 251.092504 154.2
[M+NH4]+ 270.133603 170.1
[M+K]+ 291.062938 158.1
[M+H-H2O]+ 235.097040 148.0
[M+HCOO]- 297.097981 170.0
[M+CH3COO]- 311.113631 190.0
[M+Na-2H]- 273.074446 156.1
[M]+ 252.09923142 153.6
[M]- 252.10032858 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.