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

59
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

literature stripe

Patent stripe

patents stripe