CID 5287417

7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-4,10-dihydro-1h,3h-pyrano[4,3-b]chromene-9-carboxylic acid

Structural Information

Molecular Formula
C15H14O8
SMILES
C[C@H]1CC2=C([C@@H](O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O
InChI
InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1
InChIKey
RSFJMLCZHPZXCW-AANKLQPISA-N
Compound name
(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

322.06888 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07616 166.3
[M+Na]+ 345.05810 176.1
[M-H]- 321.06160 170.3
[M+NH4]+ 340.10270 178.5
[M+K]+ 361.03204 176.2
[M+H-H2O]+ 305.06614 159.9
[M+HCOO]- 367.06708 179.6
[M+CH3COO]- 381.08273 205.4
[M+Na-2H]- 343.04355 170.6
[M]+ 322.06833 171.4
[M]- 322.06943 171.4
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