CID 85683

Ns00051430

Structural Information

Molecular Formula
C20H18O9
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(O4)CO)O)O
InChI
InChI=1S/C20H18O9/c1-7-2-9-14(11(22)3-7)18(26)15-10(16(9)24)4-8(5-12(15)23)28-20-19(27)17(25)13(6-21)29-20/h2-5,13,17,19-23,25,27H,6H2,1H3
InChIKey
AMLHPEKHAAPTGM-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0951 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.102376 187.7
[M+Na]+ 425.084318 196.4
[M-H]- 401.087824 191.8
[M+NH4]+ 420.128923 198.3
[M+K]+ 441.058258 193.9
[M+H-H2O]+ 385.092360 182.1
[M+HCOO]- 447.093301 198.7
[M+CH3COO]- 461.108951 218.3
[M+Na-2H]- 423.069766 186.5
[M]+ 402.09455142 190.6
[M]- 402.09564858 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.