CID 44259606

Rhamnetin 3,3',4'-trisulfate

Structural Information

Molecular Formula
C16H12O16S3
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C16H12O16S3/c1-28-8-5-9(17)13-12(6-8)29-15(16(14(13)18)32-35(25,26)27)7-2-3-10(30-33(19,20)21)11(4-7)31-34(22,23)24/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)
InChIKey
FFSSGPGAKCNOKR-UHFFFAOYSA-N
Compound name
[2-(3,4-disulfooxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.9288 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.93608 207.7
[M+Na]+ 578.91802 210.7
[M-H]- 554.92152 208.1
[M+NH4]+ 573.96262 207.2
[M+K]+ 594.89196 210.2
[M+H-H2O]+ 538.92606 200.2
[M+HCOO]- 600.92700 207.7
[M+CH3COO]- 614.94265 233.4
[M+Na-2H]- 576.90347 221.1
[M]+ 555.92825 218.9
[M]- 555.92935 218.9
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.