CID 89014314

Bikojic acid

Structural Information

Molecular Formula
C12H10O8
SMILES
C1=C(OC(=C(C1=O)O)C2=C(C(=O)C=C(O2)CO)O)CO
InChI
InChI=1S/C12H10O8/c13-3-5-1-7(15)9(17)11(19-5)12-10(18)8(16)2-6(4-14)20-12/h1-2,13-14,17-18H,3-4H2
InChIKey
SBAWSKBDCSMRPE-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-6-(hydroxymethyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

282.03757 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04485 157.4
[M+Na]+ 305.02679 170.7
[M+NH4]+ 300.07139 161.5
[M+K]+ 321.00073 168.6
[M-H]- 281.03029 160.0
[M+Na-2H]- 303.01224 160.9
[M]+ 282.03702 159.8
[M]- 282.03812 159.8
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