CID 164618073

Chembl4860187

Structural Information

Molecular Formula
C19H14N2O9
SMILES
CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3=CC(=C(C=C3)O)C(=O)OC
InChI
InChI=1S/C19H14N2O9/c1-8-15(23)13(21(27)28)6-9-5-12(19(26)30-16(8)9)17(24)20-10-3-4-14(22)11(7-10)18(25)29-2/h3-7,22-23H,1-2H3,(H,20,24)
InChIKey
XUSZRKBDACBIFK-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.06992 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07720 189.2
[M+Na]+ 437.05914 195.7
[M-H]- 413.06264 196.0
[M+NH4]+ 432.10374 196.4
[M+K]+ 453.03308 191.0
[M+H-H2O]+ 397.06718 184.6
[M+HCOO]- 459.06812 208.7
[M+CH3COO]- 473.08377 219.1
[M+Na-2H]- 435.04459 193.8
[M]+ 414.06937 192.6
[M]- 414.07047 192.6
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

No patent data available for this compound.