CID 21577027

Chembl2281751

Structural Information

Molecular Formula
C16H20O7
SMILES
C1CC(=O)C2=CC=CC=C2[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H20O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-4,11-17,19-21H,5-7H2/t11-,12+,13+,14-,15+,16+/m0/s1
InChIKey
RRWGQAMZCVWION-RCZWDNKTSA-N
Compound name
(4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

324.1209 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12818 171.2
[M+Na]+ 347.11012 176.4
[M-H]- 323.11362 173.7
[M+NH4]+ 342.15472 182.3
[M+K]+ 363.08406 174.2
[M+H-H2O]+ 307.11816 164.3
[M+HCOO]- 369.11910 181.7
[M+CH3COO]- 383.13475 200.8
[M+Na-2H]- 345.09557 172.0
[M]+ 324.12035 168.0
[M]- 324.12145 168.0
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