CID 148297

Aristolochic acid ia

Structural Information

Molecular Formula
C16H9NO7
SMILES
C1OC2=C(O1)C3=C4C=CC=C(C4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
InChIKey
LGZIKBZSCRORQN-UHFFFAOYSA-N
Compound name
8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

327.0379 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04518 165.0
[M+Na]+ 350.02712 173.6
[M-H]- 326.03062 171.3
[M+NH4]+ 345.07172 178.8
[M+K]+ 366.00106 168.3
[M+H-H2O]+ 310.03516 163.5
[M+HCOO]- 372.03610 183.0
[M+CH3COO]- 386.05175 199.6
[M+Na-2H]- 348.01257 174.4
[M]+ 327.03735 168.5
[M]- 327.03845 168.5
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