CID 86021565

Cannithrene 2

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=C(C2=C(CCC3=C2C(=CC(=C3)OC)O)C=C1)O
InChI
InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-13(20-2)16(18)15(9)14(10)12(17)8-11/h5-8,17-18H,3-4H2,1-2H3
InChIKey
JOPGVVOTXYNMIS-UHFFFAOYSA-N
Compound name
2,6-dimethoxy-9,10-dihydrophenanthrene-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

272.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 159.5
[M+Na]+ 295.09408 174.0
[M+NH4]+ 290.13868 168.2
[M+K]+ 311.06802 167.0
[M-H]- 271.09758 162.2
[M+Na-2H]- 293.07953 164.5
[M]+ 272.10431 162.4
[M]- 272.10541 162.4
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