CID 214707

Brn 0898625

Structural Information

Molecular Formula
C17H21N3O3
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCC4CCCCN4C3=N2)OC
InChI
InChI=1S/C17H21N3O3/c1-22-14-9-12-13(10-15(14)23-2)18-17-19-7-4-3-5-11(19)6-8-20(17)16(12)21/h9-11H,3-8H2,1-2H3
InChIKey
MWRPQMGSGKVKAZ-UHFFFAOYSA-N
Compound name
14,15-dimethoxy-2,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),12,14,16-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.16558 174.7
[M+Na]+ 338.14752 182.7
[M-H]- 314.15102 176.0
[M+NH4]+ 333.19212 188.0
[M+K]+ 354.12146 178.0
[M+H-H2O]+ 298.15556 164.0
[M+HCOO]- 360.15650 186.3
[M+CH3COO]- 374.17215 183.8
[M+Na-2H]- 336.13297 179.9
[M]+ 315.15775 174.4
[M]- 315.15885 174.4
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.