CID 51221

2-(4-acetyloxy-1-hydroxybutan-2-yl)-6,8-dihydroxy-9,10-dioxoanthracene-1,3-diolate

Structural Information

Molecular Formula
C20H18O9
SMILES
CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O
InChI
InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3
InChIKey
BWYUKBCRHDFWFF-UHFFFAOYSA-N
Compound name
[4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1
Patents

402.0951 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 186.4
[M+Na]+ 425.08432 193.8
[M-H]- 401.08782 185.8
[M+NH4]+ 420.12892 196.2
[M+K]+ 441.05826 191.2
[M+H-H2O]+ 385.09236 180.0
[M+HCOO]- 447.09330 197.3
[M+CH3COO]- 461.10895 218.7
[M+Na-2H]- 423.06977 185.4
[M]+ 402.09455 190.1
[M]- 402.09565 190.1
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.