CID 164610100

Chembl4852666

Structural Information

Molecular Formula
C17H10N2O10
SMILES
C1=CC(=C(C=C1NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-])C(=O)O)O
InChI
InChI=1S/C17H10N2O10/c20-11-2-1-7(5-8(11)16(24)25)18-15(23)9-3-6-4-10(19(27)28)12(21)13(22)14(6)29-17(9)26/h1-5,20-22H,(H,18,23)(H,24,25)
InChIKey
HPGNOOCSYIWDSU-UHFFFAOYSA-N
Compound name
5-[(7,8-dihydroxy-6-nitro-2-oxochromene-3-carbonyl)amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.03354 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.04082 181.2
[M+Na]+ 425.02276 187.2
[M-H]- 401.02626 185.6
[M+NH4]+ 420.06736 187.2
[M+K]+ 440.99670 182.2
[M+H-H2O]+ 385.03080 177.0
[M+HCOO]- 447.03174 198.5
[M+CH3COO]- 461.04739 212.4
[M+Na-2H]- 423.00821 186.4
[M]+ 402.03299 182.0
[M]- 402.03409 182.0
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

No patent data available for this compound.