CID 44258255

Tricetin 7,3'-disulfate

Structural Information

Molecular Formula
C15H10O13S2
SMILES
C1=C(C=C(C(=C1O)O)OS(=O)(=O)O)C2=CC(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O
InChI
InChI=1S/C15H10O13S2/c16-8-3-7(27-29(20,21)22)4-12-14(8)9(17)5-11(26-12)6-1-10(18)15(19)13(2-6)28-30(23,24)25/h1-5,16,18-19H,(H,20,21,22)(H,23,24,25)
InChIKey
AMHUUBYQMLOHJR-UHFFFAOYSA-N
Compound name
[2,3-dihydroxy-5-(5-hydroxy-4-oxo-7-sulfooxychromen-2-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.95627 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.96355 189.6
[M+Na]+ 484.94549 196.4
[M-H]- 460.94899 191.3
[M+NH4]+ 479.99009 193.6
[M+K]+ 500.91943 195.1
[M+H-H2O]+ 444.95353 182.7
[M+HCOO]- 506.95447 194.3
[M+CH3COO]- 520.97012 217.9
[M+Na-2H]- 482.93094 197.9
[M]+ 461.95572 198.6
[M]- 461.95682 198.6
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.