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

1
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

patents stripe