CID 11822086

3162-96-7

Structural Information

Molecular Formula
C14H18O6
SMILES
CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)O
InChI
InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13?,14+/m1/s1
InChIKey
VVSWDMJYIDBTMV-BTZLDLHRSA-N
Compound name
(4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

126
Patents

282.11035 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.117626 162.3
[M+Na]+ 305.099568 167.9
[M-H]- 281.103074 168.8
[M+NH4]+ 300.144173 173.7
[M+K]+ 321.073508 169.2
[M+H-H2O]+ 265.107610 155.2
[M+HCOO]- 327.108551 174.5
[M+CH3COO]- 341.124201 195.4
[M+Na-2H]- 303.085016 167.5
[M]+ 282.10980142 161.7
[M]- 282.11089858 161.7
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