CID 69791988

Schembl6471635

Structural Information

Molecular Formula
C21H22O7
SMILES
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC(=C(C=C24)O)O)COC3=O
InChI
InChI=1S/C21H22O7/c1-25-16-6-11(7-17(26-2)20(16)27-3)18-13-8-15(23)14(22)5-10(13)4-12-9-28-21(24)19(12)18/h5-8,12,18-19,22-23H,4,9H2,1-3H3
InChIKey
RINWQCSDWSZGDJ-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

386.13657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 187.4
[M+Na]+ 409.12579 195.8
[M-H]- 385.12929 194.7
[M+NH4]+ 404.17039 200.7
[M+K]+ 425.09973 193.8
[M+H-H2O]+ 369.13383 180.7
[M+HCOO]- 431.13477 202.4
[M+CH3COO]- 445.15042 219.4
[M+Na-2H]- 407.11124 187.4
[M]+ 386.13602 192.5
[M]- 386.13712 192.5
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.