CID 168797

155748-62-2

Structural Information

Molecular Formula
C19H14O6
SMILES
CC1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
InChI
InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3
InChIKey
JJOLHRYZQSDLSA-UHFFFAOYSA-N
Compound name
3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

230
Patents

338.07904 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08632 172.8
[M+Na]+ 361.06826 183.6
[M-H]- 337.07176 176.0
[M+NH4]+ 356.11286 189.9
[M+K]+ 377.04220 178.5
[M+H-H2O]+ 321.07630 166.3
[M+HCOO]- 383.07724 185.3
[M+CH3COO]- 397.09289 209.5
[M+Na-2H]- 359.05371 177.2
[M]+ 338.07849 173.0
[M]- 338.07959 173.0
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