CID 442396

Farrerol

Structural Information

Molecular Formula
C17H16O5
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O
InChI
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1
InChIKey
DYHOLQACRGJEHX-ZDUSSCGKSA-N
Compound name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

60
References

160
Patents

300.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 167.2
[M+Na]+ 323.08898 176.8
[M-H]- 299.09248 172.8
[M+NH4]+ 318.13358 180.8
[M+K]+ 339.06292 173.5
[M+H-H2O]+ 283.09702 160.4
[M+HCOO]- 345.09796 183.0
[M+CH3COO]- 359.11361 201.2
[M+Na-2H]- 321.07443 169.6
[M]+ 300.09921 167.8
[M]- 300.10031 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.