CID 160213

31991-54-5

Structural Information

Molecular Formula
C28H18O6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=CC=C6O)C=CC=C3O
InChI
InChI=1S/C28H18O6/c29-17-9-1-5-13-21(14-6-2-10-18(30)24(14)27(33)23(13)17)22-15-7-3-11-19(31)25(15)28(34)26-16(22)8-4-12-20(26)32/h1-12,21-22,29-32H
InChIKey
VEBBCQINQQBIOM-UHFFFAOYSA-N
Compound name
10-(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-10H-anthracen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

450.11035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11763 205.0
[M+Na]+ 473.09957 213.9
[M-H]- 449.10307 210.6
[M+NH4]+ 468.14417 214.8
[M+K]+ 489.07351 207.3
[M+H-H2O]+ 433.10761 194.6
[M+HCOO]- 495.10855 214.3
[M+CH3COO]- 509.12420 212.3
[M+Na-2H]- 471.08502 207.4
[M]+ 450.10980 204.4
[M]- 450.11090 204.4
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