CID 113126

Einecs 264-005-1

Structural Information

Molecular Formula
C18H10N2O8
SMILES
C1=CC2=C(C(=C1)NC(=O)C(=O)O)C(=O)C3=C(C2=O)C=CC=C3NC(=O)C(=O)O
InChI
InChI=1S/C18H10N2O8/c21-13-7-3-1-5-9(19-15(23)17(25)26)11(7)14(22)12-8(13)4-2-6-10(12)20-16(24)18(27)28/h1-6H,(H,19,23)(H,20,24)(H,25,26)(H,27,28)
InChIKey
XJRBIGZLFUAVPW-UHFFFAOYSA-N
Compound name
2-[[8-(oxaloamino)-9,10-dioxoanthracen-1-yl]amino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0437 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05098 176.6
[M+Na]+ 405.03292 182.7
[M-H]- 381.03642 179.5
[M+NH4]+ 400.07752 187.7
[M+K]+ 421.00686 181.2
[M+H-H2O]+ 365.04096 169.5
[M+HCOO]- 427.04190 193.5
[M+CH3COO]- 441.05755 221.2
[M+Na-2H]- 403.01837 178.9
[M]+ 382.04315 177.3
[M]- 382.04425 177.3
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

No patent data available for this compound.