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

literature stripe

Patent stripe

patents stripe