CID 2236

Aristolochic acid

Structural Information

Molecular Formula
C17H11NO7
SMILES
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
InChI
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
InChIKey
BBFQZRXNYIEMAW-UHFFFAOYSA-N
Compound name
8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1145
References

4650
Patents

341.05356 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.060836 170.7
[M+Na]+ 364.042778 179.2
[M-H]- 340.046284 178.1
[M+NH4]+ 359.087383 184.5
[M+K]+ 380.016718 174.4
[M+H-H2O]+ 324.050820 168.6
[M+HCOO]- 386.051761 189.7
[M+CH3COO]- 400.067411 204.9
[M+Na-2H]- 362.028226 179.7
[M]+ 341.05301142 176.1
[M]- 341.05410858 176.1
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