CID 1320

Anthrapurpurin

Structural Information

Molecular Formula
C14H8O5
SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O
InChI
InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
InChIKey
WNHUAWNEKMITEW-UHFFFAOYSA-N
Compound name
1,2,7-trihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

341
Patents

256.03717 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04445 150.2
[M+Na]+ 279.02639 161.3
[M-H]- 255.02989 153.1
[M+NH4]+ 274.07099 167.8
[M+K]+ 295.00033 156.7
[M+H-H2O]+ 239.03443 144.6
[M+HCOO]- 301.03537 167.8
[M+CH3COO]- 315.05102 191.4
[M+Na-2H]- 277.01184 156.0
[M]+ 256.03662 150.8
[M]- 256.03772 150.8
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