CID 5355255

6219-66-5

Structural Information

Molecular Formula
C20H14O10
SMILES
CCC1=C(C(=C2C(=C1O)C(=O)C3=CC(=C(C(=C3C2=O)C(=O)O)C(=O)O)O)O)C(=O)C
InChI
InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)
InChIKey
RHAXKFFKGZJUOE-UHFFFAOYSA-N
Compound name
7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6249
Patents

414.0587 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.06598 183.9
[M+Na]+ 437.04792 192.6
[M-H]- 413.05142 184.0
[M+NH4]+ 432.09252 193.2
[M+K]+ 453.02186 191.0
[M+H-H2O]+ 397.05596 178.2
[M+HCOO]- 459.05690 194.1
[M+CH3COO]- 473.07255 225.1
[M+Na-2H]- 435.03337 181.1
[M]+ 414.05815 188.0
[M]- 414.05925 188.0
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