CID 44259575

Kaempferol 7,4'-dimethyl ether 3-o-sulfate

Structural Information

Molecular Formula
C17H14O9S
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OS(=O)(=O)O
InChI
InChI=1S/C17H14O9S/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16/h3-8,18H,1-2H3,(H,20,21,22)
InChIKey
WXRZYIAUGRZZHE-UHFFFAOYSA-N
Compound name
[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.03586 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04314 182.5
[M+Na]+ 417.02508 192.4
[M-H]- 393.02858 189.5
[M+NH4]+ 412.06968 192.5
[M+K]+ 432.99902 191.3
[M+H-H2O]+ 377.03312 174.8
[M+HCOO]- 439.03406 197.1
[M+CH3COO]- 453.04971 213.8
[M+Na-2H]- 415.01053 188.1
[M]+ 394.03531 193.1
[M]- 394.03641 193.1
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

No patent data available for this compound.