CID 100492

Diphyllin

Structural Information

Molecular Formula
C21H16O7
SMILES
COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC
InChI
InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
InChIKey
VMEJANRODATDOF-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

62
References

133
Patents

380.0896 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09688 183.3
[M+Na]+ 403.07882 193.9
[M-H]- 379.08232 194.9
[M+NH4]+ 398.12342 197.4
[M+K]+ 419.05276 193.7
[M+H-H2O]+ 363.08686 178.6
[M+HCOO]- 425.08780 199.9
[M+CH3COO]- 439.10345 195.6
[M+Na-2H]- 401.06427 185.8
[M]+ 380.08905 192.0
[M]- 380.09015 192.0
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