CID 44258153

Luteolin 7,3'-disulfate

Structural Information

Molecular Formula
C15H10O12S2
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C15H10O12S2/c16-9-2-1-7(3-13(9)27-29(22,23)24)12-6-11(18)15-10(17)4-8(5-14(15)25-12)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)
InChIKey
WFETZDMFLGONLW-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-(5-hydroxy-4-oxo-7-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

445.96136 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.96864 188.0
[M+Na]+ 468.95058 195.4
[M-H]- 444.95408 191.0
[M+NH4]+ 463.99518 193.5
[M+K]+ 484.92452 193.7
[M+H-H2O]+ 428.95862 181.1
[M+HCOO]- 490.95956 194.3
[M+CH3COO]- 504.97521 215.4
[M+Na-2H]- 466.93603 196.5
[M]+ 445.96081 197.0
[M]- 445.96191 197.0
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.