CID 156986

Astraciceran

Structural Information

Molecular Formula
C17H16O5
SMILES
COC1=CC2=C(C=C1C3CC4=C(C=C(C=C4)O)OC3)OCO2
InChI
InChI=1S/C17H16O5/c1-19-15-7-17-16(21-9-22-17)6-13(15)11-4-10-2-3-12(18)5-14(10)20-8-11/h2-3,5-7,11,18H,4,8-9H2,1H3
InChIKey
PYIXHKGTJKCVBJ-UHFFFAOYSA-N
Compound name
3-(6-methoxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4552
Patents

300.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.107036 165.0
[M+Na]+ 323.088978 173.2
[M-H]- 299.092484 174.3
[M+NH4]+ 318.133583 179.3
[M+K]+ 339.062918 173.1
[M+H-H2O]+ 283.097020 158.7
[M+HCOO]- 345.097961 180.9
[M+CH3COO]- 359.113611 177.1
[M+Na-2H]- 321.074426 170.6
[M]+ 300.09921142 168.0
[M]- 300.10030858 168.0
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