CID 374042

Nsc651238

Structural Information

Molecular Formula
C18H12O8
SMILES
C1=CC2=C(C(=C1CC(=O)O)O)C(=O)C3=C(C2=O)C=CC(=C3O)CC(=O)O
InChI
InChI=1S/C18H12O8/c19-11(20)5-7-1-3-9-13(15(7)23)18(26)14-10(17(9)25)4-2-8(16(14)24)6-12(21)22/h1-4,23-24H,5-6H2,(H,19,20)(H,21,22)
InChIKey
UCGKAJYBYNTEQZ-UHFFFAOYSA-N
Compound name
2-[7-(carboxymethyl)-1,8-dihydroxy-9,10-dioxoanthracen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

356.05322 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.06050 173.0
[M+Na]+ 379.04244 181.6
[M-H]- 355.04594 173.9
[M+NH4]+ 374.08704 185.2
[M+K]+ 395.01638 178.3
[M+H-H2O]+ 339.05048 166.9
[M+HCOO]- 401.05142 186.3
[M+CH3COO]- 415.06707 210.7
[M+Na-2H]- 377.02789 174.0
[M]+ 356.05267 175.3
[M]- 356.05377 175.3
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

patents stripe