CID 14016776

Apigenin 7-sulfate

Structural Information

Molecular Formula
C15H10O8S
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)O
InChI
InChI=1S/C15H10O8S/c16-9-3-1-8(2-4-9)13-7-12(18)15-11(17)5-10(6-14(15)22-13)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)
InChIKey
UQUHXFINOFUDCC-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

350.00964 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.01692 171.1
[M+Na]+ 372.99886 181.2
[M-H]- 349.00236 176.9
[M+NH4]+ 368.04346 182.2
[M+K]+ 388.97280 178.7
[M+H-H2O]+ 333.00690 164.3
[M+HCOO]- 395.00784 184.9
[M+CH3COO]- 409.02349 202.0
[M+Na-2H]- 370.98431 177.6
[M]+ 350.00909 177.6
[M]- 350.01019 177.6
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