CID 197268

8-o-methylrabelomycin

Structural Information

Molecular Formula
C20H16O6
SMILES
CC1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O
InChI
InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3
InChIKey
LQIPGPPZCXJWKY-UHFFFAOYSA-N
Compound name
3,6-dihydroxy-8-methoxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

352.0947 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 176.7
[M+Na]+ 375.08392 187.4
[M-H]- 351.08742 181.1
[M+NH4]+ 370.12852 193.9
[M+K]+ 391.05786 182.8
[M+H-H2O]+ 335.09196 169.6
[M+HCOO]- 397.09290 190.4
[M+CH3COO]- 411.10855 214.4
[M+Na-2H]- 373.06937 181.0
[M]+ 352.09415 178.8
[M]- 352.09525 178.8
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