CID 197301

1,3,6-trihydroxy-8-n-butylanthraquinone

Structural Information

Molecular Formula
C18H16O5
SMILES
CCCCC1=C2C(=CC(=C1)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
InChI
InChI=1S/C18H16O5/c1-2-3-4-9-5-10(19)6-12-15(9)18(23)16-13(17(12)22)7-11(20)8-14(16)21/h5-8,19-21H,2-4H2,1H3
InChIKey
PPZYTBDLRLLDOP-UHFFFAOYSA-N
Compound name
1-butyl-3,6,8-trihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

312.09976 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.107036 168.8
[M+Na]+ 335.088978 178.9
[M-H]- 311.092484 171.2
[M+NH4]+ 330.133583 184.4
[M+K]+ 351.062918 173.6
[M+H-H2O]+ 295.097020 162.6
[M+HCOO]- 357.097961 184.9
[M+CH3COO]- 371.113611 204.7
[M+Na-2H]- 333.074426 171.7
[M]+ 312.09921142 171.1
[M]- 312.10030858 171.1
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