CID 164046

Mm 47755

Structural Information

Molecular Formula
C20H16O5
SMILES
CC1(CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC)O
InChI
InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3
InChIKey
XZLGWJORNHETKI-UHFFFAOYSA-N
Compound name
3-hydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1
Patents

336.09976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10704 173.8
[M+Na]+ 359.08898 184.3
[M-H]- 335.09248 179.2
[M+NH4]+ 354.13358 192.2
[M+K]+ 375.06292 179.5
[M+H-H2O]+ 319.09702 166.2
[M+HCOO]- 381.09796 188.9
[M+CH3COO]- 395.11361 212.8
[M+Na-2H]- 357.07443 178.7
[M]+ 336.09921 175.6
[M]- 336.10031 175.6
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

No patent data available for this compound.