CID 23724668

(-)-sophorol

Structural Information

Molecular Formula
C16H12O6
SMILES
C1[C@H](C(=O)C2=C(O1)C=C(C=C2)O)C3=CC4=C(C=C3O)OCO4
InChI
InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1
InChIKey
FAPWSAQOVOBPCP-NSHDSACASA-N
Compound name
(3R)-7-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

300.0634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 163.5
[M+Na]+ 323.05262 177.2
[M+NH4]+ 318.09722 171.2
[M+K]+ 339.02656 174.6
[M-H]- 299.05612 170.5
[M+Na-2H]- 321.03807 166.3
[M]+ 300.06285 167.5
[M]- 300.06395 167.5
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.