CID 167493

Aristolochic acid iv

Structural Information

Molecular Formula
C18H13NO8
SMILES
COC1=CC2=C3C(=C(C=C2C(=C1)OC)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
InChI
InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21)
InChIKey
GYBINMVKWZEICQ-UHFFFAOYSA-N
Compound name
8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

371.06412 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07140 178.6
[M+Na]+ 394.05334 187.1
[M-H]- 370.05684 186.1
[M+NH4]+ 389.09794 191.3
[M+K]+ 410.02728 183.0
[M+H-H2O]+ 354.06138 176.3
[M+HCOO]- 416.06232 197.2
[M+CH3COO]- 430.07797 211.4
[M+Na-2H]- 392.03879 186.9
[M]+ 371.06357 186.1
[M]- 371.06467 186.1
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