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

0
References

2
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

literature stripe

Patent stripe

patents stripe