CID 21119742

Ns00054398

Structural Information

Molecular Formula
C16H18O6
SMILES
C1=CC=C2C(=C1)C=CC=C2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O)CO)O)O
InChI
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(16(20)22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1
InChIKey
GTGUKKKCYTVGFL-LYYZXLFJSA-N
Compound name
(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3-naphthalen-1-yloxyoxane-2,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

306.11035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.117626 167.2
[M+Na]+ 329.099568 173.5
[M-H]- 305.103074 170.3
[M+NH4]+ 324.144173 179.2
[M+K]+ 345.073508 170.9
[M+H-H2O]+ 289.107610 160.2
[M+HCOO]- 351.108551 180.4
[M+CH3COO]- 365.124201 196.7
[M+Na-2H]- 327.085016 170.4
[M]+ 306.10980142 165.7
[M]- 306.11089858 165.7
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