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

1
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

patents stripe