CID 131750808

Hesperetin 3'-o-sulfate

Structural Information

Molecular Formula
C16H14O9S
SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)
InChIKey
AXWNOFHBYPBYNO-UHFFFAOYSA-N
Compound name
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.03586 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04314 180.6
[M+Na]+ 405.02508 191.7
[M+NH4]+ 400.06968 184.8
[M+K]+ 420.99902 187.7
[M-H]- 381.02858 181.8
[M+Na-2H]- 403.01053 183.2
[M]+ 382.03531 182.7
[M]- 382.03641 182.7
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

patents stripe