CID 68896

Vinconate

Structural Information

Molecular Formula
C18H20N2O2
SMILES
CCN1CCC2=C3C1CC=C(N3C4=CC=CC=C24)C(=O)OC
InChI
InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3
InChIKey
JWOSSISWAJNJIA-UHFFFAOYSA-N
Compound name
methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

548
Patents

296.15247 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 170.4
[M+Na]+ 319.14169 179.0
[M-H]- 295.14519 173.2
[M+NH4]+ 314.18629 188.3
[M+K]+ 335.11563 174.0
[M+H-H2O]+ 279.14973 161.9
[M+HCOO]- 341.15067 185.9
[M+CH3COO]- 355.16632 181.2
[M+Na-2H]- 317.12714 174.1
[M]+ 296.15192 173.2
[M]- 296.15302 173.2
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