CID 155011

Aurantioobtusin

Structural Information

Molecular Formula
C17H14O7
SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O
InChI
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
InChIKey
RNXZPKOEJUFJON-UHFFFAOYSA-N
Compound name
1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

201
Patents

330.07394 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 169.2
[M+Na]+ 353.06316 180.8
[M-H]- 329.06666 172.5
[M+NH4]+ 348.10776 184.3
[M+K]+ 369.03710 177.8
[M+H-H2O]+ 313.07120 163.1
[M+HCOO]- 375.07214 185.8
[M+CH3COO]- 389.08779 209.4
[M+Na-2H]- 351.04861 171.7
[M]+ 330.07339 175.0
[M]- 330.07449 175.0
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