CID 14515885

Bitalgenin

Structural Information

Molecular Formula
C15H10O8
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)O)O)O)O)O)O
InChI
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)9-4-8(18)10-11(19)12(20)13(21)14(22)15(10)23-9/h1-4,16-17,19-22H
InChIKey
MRXFJHKMONZNHG-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

318.03757 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04485 166.5
[M+Na]+ 341.02679 177.5
[M-H]- 317.03029 169.4
[M+NH4]+ 336.07139 177.2
[M+K]+ 357.00073 174.6
[M+H-H2O]+ 301.03483 159.7
[M+HCOO]- 363.03577 181.5
[M+CH3COO]- 377.05142 197.7
[M+Na-2H]- 339.01224 169.9
[M]+ 318.03702 168.8
[M]- 318.03812 168.8
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