CID 325223

52156-82-8

Structural Information

Molecular Formula
C19H14O6
SMILES
CC1(C2=C(C=CC(=C2)O)C3=C(O1)C=C4C(=C3)C(=O)C=C(O4)C(=O)O)C
InChI
InChI=1S/C19H14O6/c1-19(2)13-5-9(20)3-4-10(13)11-6-12-14(21)7-17(18(22)23)24-15(12)8-16(11)25-19/h3-8,20H,1-2H3,(H,22,23)
InChIKey
KQYUGGJAISZWOF-UHFFFAOYSA-N
Compound name
3-hydroxy-5,5-dimethyl-11-oxoisochromeno[4,3-g]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.07904 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08632 174.0
[M+Na]+ 361.06826 185.4
[M-H]- 337.07176 180.3
[M+NH4]+ 356.11286 189.0
[M+K]+ 377.04220 183.7
[M+H-H2O]+ 321.07630 166.5
[M+HCOO]- 383.07724 188.1
[M+CH3COO]- 397.09289 185.7
[M+Na-2H]- 359.05371 181.7
[M]+ 338.07849 179.2
[M]- 338.07959 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.