CID 497927

Robustaflavone tetrasulfate k-salt

Structural Information

Molecular Formula
C34H30O16S4
SMILES
C=C1CC(OC2=C1C(=C(C(=C2)CS(=O)(=O)O)C3=C(C=CC(=C3)C4CC(=C)C5=C(C=C(C=C5O4)CS(=O)(=O)O)O)S(=O)(=O)O)O)C6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C34H30O16S4/c1-17-9-27(50-28-12-19(15-51(37,38)39)11-25(35)31(17)28)21-5-8-30(54(46,47)48)24(13-21)33-22(16-52(40,41)42)14-29-32(34(33)36)18(2)10-26(49-29)20-3-6-23(7-4-20)53(43,44)45/h3-8,11-14,26-27,35-36H,1-2,9-10,15-16H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
WYGWUXGVAQZURM-UHFFFAOYSA-N
Compound name
4-[5-hydroxy-4-methylidene-7-(sulfomethyl)-2,3-dihydrochromen-2-yl]-2-[5-hydroxy-4-methylidene-7-(sulfomethyl)-2-(4-sulfophenyl)-2,3-dihydrochromen-6-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.0417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.04898 251.0
[M+Na]+ 845.03092 263.9
[M-H]- 821.03442 254.4
[M+NH4]+ 840.07552 257.2
[M+K]+ 861.00486 250.0
[M+H-H2O]+ 805.03896 243.6
[M+HCOO]- 867.03990 258.7
[M+CH3COO]- 881.05555 261.9
[M+Na-2H]- 843.01637 270.1
[M]+ 822.04115 281.0
[M]- 822.04225 281.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.