CID 325224

Nsc293383

Structural Information

Molecular Formula
C20H16O6
SMILES
CC1(C2=C(C=CC(=C2)OC)C3=C(O1)C=C4C(=C3)C(=O)C=C(O4)C(=O)O)C
InChI
InChI=1S/C20H16O6/c1-20(2)14-6-10(24-3)4-5-11(14)12-7-13-15(21)8-18(19(22)23)25-16(13)9-17(12)26-20/h4-9H,1-3H3,(H,22,23)
InChIKey
PUYCRPFWEHHBNN-UHFFFAOYSA-N
Compound name
3-methoxy-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

352.0947 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.101976 178.2
[M+Na]+ 375.083918 189.5
[M-H]- 351.087424 185.7
[M+NH4]+ 370.128523 193.3
[M+K]+ 391.057858 188.5
[M+H-H2O]+ 335.091960 170.1
[M+HCOO]- 397.092901 193.5
[M+CH3COO]- 411.108551 190.1
[M+Na-2H]- 373.069366 185.8
[M]+ 352.09415142 185.4
[M]- 352.09524858 185.4
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.