CID 5359407

479-66-3

Structural Information

Molecular Formula
C14H12O8
SMILES
CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)O
InChI
InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)
InChIKey
FCYKAQOGGFGCMD-UHFFFAOYSA-N
Compound name
3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1180
References

13175
Patents

308.05322 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.06050 163.2
[M+Na]+ 331.04244 174.9
[M+NH4]+ 326.08704 169.5
[M+K]+ 347.01638 171.2
[M-H]- 307.04594 164.7
[M+Na-2H]- 329.02789 164.6
[M]+ 308.05267 165.2
[M]- 308.05377 165.2
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