CID 322880

546-30-5

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=C(C2=C(C(=C1O)C(=O)C)OC3(C2=C)CC(=O)C(=C3C)C(=O)O)O
InChI
InChI=1S/C18H16O7/c1-6-14(21)12-8(3)18(5-10(20)11(7(18)2)17(23)24)25-16(12)13(9(4)19)15(6)22/h21-22H,3,5H2,1-2,4H3,(H,23,24)
InChIKey
JNLCDXSLOIQRQR-UHFFFAOYSA-N
Compound name
7-acetyl-4,6-dihydroxy-2',5-dimethyl-3-methylidene-5'-oxospiro[1-benzofuran-2,3'-cyclopentene]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.0896 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.09688 172.3
[M+Na]+ 367.07882 183.1
[M-H]- 343.08232 177.7
[M+NH4]+ 362.12342 190.1
[M+K]+ 383.05276 180.2
[M+H-H2O]+ 327.08686 170.4
[M+HCOO]- 389.08780 187.9
[M+CH3COO]- 403.10345 209.8
[M+Na-2H]- 365.06427 169.9
[M]+ 344.08905 176.1
[M]- 344.09015 176.1
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.