CID 44260032

Gossypetin 3-o-sulfate

Structural Information

Molecular Formula
C15H10O11S
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C15H10O11S/c16-6-2-1-5(3-7(6)17)13-15(26-27(22,23)24)12(21)10-8(18)4-9(19)11(20)14(10)25-13/h1-4,16-20H,(H,22,23,24)
InChIKey
DKWTYAUCZMJXTJ-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

397.9944 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00168 179.1
[M+Na]+ 420.98362 188.3
[M-H]- 396.98712 181.3
[M+NH4]+ 416.02822 186.1
[M+K]+ 436.95756 186.7
[M+H-H2O]+ 380.99166 172.3
[M+HCOO]- 442.99260 188.3
[M+CH3COO]- 457.00825 208.9
[M+Na-2H]- 418.96907 183.7
[M]+ 397.99385 185.8
[M]- 397.99495 185.8
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

patents stripe