CID 44258236

Luteolin 4'-methyl ether 7,3'-disulfate

Structural Information

Molecular Formula
C16H12O12S2
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12O12S2/c1-25-12-3-2-8(4-14(12)28-30(22,23)24)13-7-11(18)16-10(17)5-9(6-15(16)26-13)27-29(19,20)21/h2-7,17H,1H3,(H,19,20,21)(H,22,23,24)
InChIKey
CORCXFALGZLUGA-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(4-methoxy-3-sulfooxyphenyl)-4-oxochromen-7-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.97702 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.98430 192.4
[M+Na]+ 482.96624 199.9
[M-H]- 458.96974 196.7
[M+NH4]+ 478.01084 198.1
[M+K]+ 498.94018 198.8
[M+H-H2O]+ 442.97428 185.1
[M+HCOO]- 504.97522 199.9
[M+CH3COO]- 518.99087 219.9
[M+Na-2H]- 480.95169 200.9
[M]+ 459.97647 203.4
[M]- 459.97757 203.4
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

No patent data available for this compound.