CID 361515

Emodin 6,8-dimethyl ether

Structural Information

Molecular Formula
C17H14O5
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC
InChI
InChI=1S/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3
InChIKey
QJKZQZYKOMVBQO-UHFFFAOYSA-N
Compound name
1-hydroxy-6,8-dimethoxy-3-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

298.08414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 163.0
[M+Na]+ 321.07336 174.5
[M-H]- 297.07686 168.5
[M+NH4]+ 316.11796 180.7
[M+K]+ 337.04730 171.0
[M+H-H2O]+ 281.08140 156.4
[M+HCOO]- 343.08234 182.6
[M+CH3COO]- 357.09799 206.1
[M+Na-2H]- 319.05881 167.4
[M]+ 298.08359 168.6
[M]- 298.08469 168.6
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