CID 332529

Chinensinaphthol

Structural Information

Molecular Formula
C21H16O7
SMILES
COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O)OC
InChI
InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3
InChIKey
ZYUVOQCJYNAWNV-UHFFFAOYSA-N
Compound name
9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
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