CID 387195

Sampangine

Structural Information

Molecular Formula
C15H8N2O
SMILES
C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O
InChI
InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H
InChIKey
BWQKHOMAOVUASZ-UHFFFAOYSA-N
Compound name
10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

161
Patents

232.06366 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07094 149.3
[M+Na]+ 255.05288 160.0
[M-H]- 231.05638 152.5
[M+NH4]+ 250.09748 167.7
[M+K]+ 271.02682 154.1
[M+H-H2O]+ 215.06092 140.1
[M+HCOO]- 277.06186 167.4
[M+CH3COO]- 291.07751 161.7
[M+Na-2H]- 253.03833 160.7
[M]+ 232.06311 150.5
[M]- 232.06421 150.5
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