CID 22357942

1,3,6,8-tetrahydroxy-3-[(2s)-1,4-dihydroxybutan-2-yl]anthracene-5,10-dione

Structural Information

Molecular Formula
C18H16O8
SMILES
C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(CCO)CO)O)O)O
InChI
InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2
InChIKey
ZLIRCPWCWHTYNP-UHFFFAOYSA-N
Compound name
2-(1,4-dihydroxybutan-2-yl)-1,3,6,8-tetrahydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

11
Patents

360.0845 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09178 177.4
[M+Na]+ 383.07372 185.7
[M-H]- 359.07722 175.9
[M+NH4]+ 378.11832 188.5
[M+K]+ 399.04766 181.6
[M+H-H2O]+ 343.08176 171.6
[M+HCOO]- 405.08270 188.1
[M+CH3COO]- 419.09835 208.7
[M+Na-2H]- 381.05917 177.7
[M]+ 360.08395 178.6
[M]- 360.08505 178.6
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.