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 178.4
[M+Na]+ 405.02508 186.3
[M-H]- 381.02858 183.3
[M+NH4]+ 400.06968 188.0
[M+K]+ 420.99902 184.9
[M+H-H2O]+ 365.03312 171.5
[M+HCOO]- 427.03406 189.1
[M+CH3COO]- 441.04971 209.6
[M+Na-2H]- 403.01053 182.7
[M]+ 382.03531 184.4
[M]- 382.03641 184.4
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