CID 1689

5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one

Structural Information

Molecular Formula
C21H20O7
SMILES
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
InChI
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3
InChIKey
RFDMNXDDRXVJTM-UHFFFAOYSA-N
Compound name
5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

42
Patents

384.1209 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 184.7
[M+Na]+ 407.11012 193.4
[M-H]- 383.11362 195.4
[M+NH4]+ 402.15472 198.5
[M+K]+ 423.08406 193.2
[M+H-H2O]+ 367.11816 180.2
[M+HCOO]- 429.11910 198.4
[M+CH3COO]- 443.13475 196.0
[M+Na-2H]- 405.09557 185.6
[M]+ 384.12035 190.6
[M]- 384.12145 190.6
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.