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

2
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

patents stripe