CID 122683

3-methoxysampangine

Structural Information

Molecular Formula
C16H10N2O2
SMILES
COC1=CN=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24
InChI
InChI=1S/C16H10N2O2/c1-20-12-8-18-14-9-4-2-3-5-10(9)16(19)15-13(14)11(12)6-7-17-15/h2-8H,1H3
InChIKey
FBVVMYZYZXYLIA-UHFFFAOYSA-N
Compound name
14-methoxy-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

4
References

23
Patents

262.07422 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08150 158.0
[M+Na]+ 285.06344 168.9
[M-H]- 261.06694 161.4
[M+NH4]+ 280.10804 175.3
[M+K]+ 301.03738 163.6
[M+H-H2O]+ 245.07148 148.6
[M+HCOO]- 307.07242 175.8
[M+CH3COO]- 321.08807 170.1
[M+Na-2H]- 283.04889 168.1
[M]+ 262.07367 161.3
[M]- 262.07477 161.3
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