CID 11727234

Kermesate

Structural Information

Molecular Formula
C16H10O8
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3O)O)O
InChI
InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)
InChIKey
CXORMDKZEUMQHX-UHFFFAOYSA-N
Compound name
3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4680
Patents

330.03757 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04485 166.5
[M+Na]+ 353.02679 177.3
[M-H]- 329.03029 167.1
[M+NH4]+ 348.07139 179.8
[M+K]+ 369.00073 173.9
[M+H-H2O]+ 313.03483 161.2
[M+HCOO]- 375.03577 179.6
[M+CH3COO]- 389.05142 205.6
[M+Na-2H]- 351.01224 167.7
[M]+ 330.03702 168.6
[M]- 330.03812 168.6
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