CID 44259605

Rhamnetin 3,3'-disulfate

Structural Information

Molecular Formula
C16H12O13S2
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC(=C(C=C3)O)OS(=O)(=O)O)O
InChI
InChI=1S/C16H12O13S2/c1-26-8-5-10(18)13-12(6-8)27-15(16(14(13)19)29-31(23,24)25)7-2-3-9(17)11(4-7)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)
InChIKey
JEBHZRIZTUAWRU-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-3-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.97192 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.97920 193.9
[M+Na]+ 498.96114 200.8
[M-H]- 474.96464 196.9
[M+NH4]+ 494.00574 198.1
[M+K]+ 514.93508 200.0
[M+H-H2O]+ 458.96918 186.6
[M+HCOO]- 520.97012 199.8
[M+CH3COO]- 534.98577 222.2
[M+Na-2H]- 496.94659 202.1
[M]+ 475.97137 204.9
[M]- 475.97247 204.9
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.