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
4
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 162.6
[M+Na]+ 323.05262 171.8
[M-H]- 299.05612 171.3
[M+NH4]+ 318.09722 176.4
[M+K]+ 339.02656 171.3
[M+H-H2O]+ 283.06066 156.9
[M+HCOO]- 345.06160 177.7
[M+CH3COO]- 359.07725 174.8
[M+Na-2H]- 321.03807 168.0
[M]+ 300.06285 164.9
[M]- 300.06395 164.9
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