CID 184116

Aristolodione

Structural Information

Molecular Formula
C18H13NO4
SMILES
CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=O
InChI
InChI=1S/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3
InChIKey
JGDZUWXHWYXMSD-UHFFFAOYSA-N
Compound name
15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

307.08447 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09175 168.6
[M+Na]+ 330.07369 180.6
[M-H]- 306.07719 172.8
[M+NH4]+ 325.11829 185.4
[M+K]+ 346.04763 175.5
[M+H-H2O]+ 290.08173 160.3
[M+HCOO]- 352.08267 185.7
[M+CH3COO]- 366.09832 180.5
[M+Na-2H]- 328.05914 175.3
[M]+ 307.08392 173.7
[M]- 307.08502 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.