CID 14016788

Kaempferol 3,7,4'-tri-o-sulfate

Structural Information

Molecular Formula
C15H10O15S3
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C15H10O15S3/c16-10-5-9(29-32(21,22)23)6-11-12(10)13(17)15(30-33(24,25)26)14(27-11)7-1-3-8(4-2-7)28-31(18,19)20/h1-6,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)
InChIKey
PCYBUYVULWMAJX-UHFFFAOYSA-N
Compound name
[4-(5-hydroxy-4-oxo-3,7-disulfooxychromen-2-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.9182 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.92548 202.9
[M+Na]+ 548.90742 206.8
[M-H]- 524.91092 203.5
[M+NH4]+ 543.95202 203.7
[M+K]+ 564.88136 205.2
[M+H-H2O]+ 508.91546 195.8
[M+HCOO]- 570.91640 203.3
[M+CH3COO]- 584.93205 226.8
[M+Na-2H]- 546.89287 216.2
[M]+ 525.91765 212.3
[M]- 525.91875 212.3
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.