CID 42608121

8-hydroxyhesperetin

Structural Information

Molecular Formula
C16H14O7
SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
InChI
InChI=1S/C16H14O7/c1-22-12-3-2-7(4-8(12)17)13-6-10(19)14-9(18)5-11(20)15(21)16(14)23-13/h2-5,13,17-18,20-21H,6H2,1H3/t13-/m0/s1
InChIKey
IAFSGFVZGVPMIR-ZDUSSCGKSA-N
Compound name
(2S)-5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

318.07394 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 168.3
[M+Na]+ 341.06316 177.4
[M-H]- 317.06666 172.6
[M+NH4]+ 336.10776 180.2
[M+K]+ 357.03710 175.0
[M+H-H2O]+ 301.07120 161.3
[M+HCOO]- 363.07214 183.2
[M+CH3COO]- 377.08779 201.0
[M+Na-2H]- 339.04861 171.1
[M]+ 318.07339 169.8
[M]- 318.07449 169.8
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