CID 44259052

Kaempferol 3-o-sulfate

Structural Information

Molecular Formula
C15H10O9S
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)14-15(24-25(20,21)22)13(19)12-10(18)5-9(17)6-11(12)23-14/h1-6,16-18H,(H,20,21,22)
InChIKey
VOYLAWHADGDBIE-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

366.00455 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.01183 173.8
[M+Na]+ 388.99377 183.7
[M-H]- 364.99727 178.4
[M+NH4]+ 384.03837 183.6
[M+K]+ 404.96771 181.3
[M+H-H2O]+ 349.00181 167.0
[M+HCOO]- 411.00275 186.1
[M+CH3COO]- 425.01840 204.1
[M+Na-2H]- 386.97922 179.6
[M]+ 366.00400 180.4
[M]- 366.00510 180.4
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