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]+ 308.091746 168.6
[M+Na]+ 330.073688 180.6
[M-H]- 306.077194 172.8
[M+NH4]+ 325.118293 185.4
[M+K]+ 346.047628 175.5
[M+H-H2O]+ 290.081730 160.3
[M+HCOO]- 352.082671 185.7
[M+CH3COO]- 366.098321 180.5
[M+Na-2H]- 328.059136 175.3
[M]+ 307.08392142 173.7
[M]- 307.08501858 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

literature stripe

Patent stripe

patents stripe