CID 223832

2316-10-1

Structural Information

Molecular Formula
C18H16O6
SMILES
C1[C@H]2[C@@H](COC2=O)[C@@H](C3=CC(=C(C=C31)O)O)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12+,17+/m0/s1
InChIKey
WQECJMDOMUSXDX-XWCIJXRUSA-N
Compound name
(3aS,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

328.0947 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.4
[M+Na]+ 351.08392 179.9
[M-H]- 327.08742 176.3
[M+NH4]+ 346.12852 185.6
[M+K]+ 367.05786 175.9
[M+H-H2O]+ 311.09196 165.8
[M+HCOO]- 373.09290 184.4
[M+CH3COO]- 387.10855 181.8
[M+Na-2H]- 349.06937 172.7
[M]+ 328.09415 170.4
[M]- 328.09525 170.4
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.