CID 13831735

Isorhamnetin 3, 4'-bisulfate

Structural Information

Molecular Formula
C16H12O13S2
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)
InChIKey
XHPUGIGTDBEOQX-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-(3-methoxy-4-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
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 199.5
[M+Na]+ 498.96114 208.6
[M+NH4]+ 494.00574 200.5
[M+K]+ 514.93508 206.0
[M-H]- 474.96464 197.7
[M+Na-2H]- 496.94659 200.9
[M]+ 475.97137 200.8
[M]- 475.97247 200.8
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.