CID 10338059

Rubiginone d2

Structural Information

Molecular Formula
C20H16O6
SMILES
C[C@H]1[C@H](C2=C(C(=O)[C@H]1O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC)O
InChI
InChI=1S/C20H16O6/c1-8-16(21)10-6-7-11-14(15(10)20(25)17(8)22)19(24)9-4-3-5-12(26-2)13(9)18(11)23/h3-8,16-17,21-22H,1-2H3/t8-,16+,17-/m0/s1
InChIKey
DWIWLEGGRHIXAH-KDLNQGCSSA-N
Compound name
(2S,3S,4R)-2,4-dihydroxy-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 176.4
[M+Na]+ 375.08392 186.7
[M-H]- 351.08742 180.8
[M+NH4]+ 370.12852 191.8
[M+K]+ 391.05786 182.2
[M+H-H2O]+ 335.09196 169.3
[M+HCOO]- 397.09290 190.1
[M+CH3COO]- 411.10855 216.4
[M+Na-2H]- 373.06937 178.8
[M]+ 352.09415 178.5
[M]- 352.09525 178.5
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.