CID 239200

6329-10-8

Structural Information

Molecular Formula
C20H20N2O4
SMILES
CCOC(=O)N1C2C3=CC=CC=C3C(N1C(=O)OCC)C4=CC=CC=C24
InChI
InChI=1S/C20H20N2O4/c1-3-25-19(23)21-17-13-9-5-7-11-15(13)18(22(21)20(24)26-4-2)16-12-8-6-10-14(16)17/h5-12,17-18H,3-4H2,1-2H3
InChIKey
VJHCBURXSKGWJA-UHFFFAOYSA-N
Compound name
diethyl 15,16-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

352.1423 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14958 181.9
[M+Na]+ 375.13152 186.5
[M-H]- 351.13502 181.1
[M+NH4]+ 370.17612 196.6
[M+K]+ 391.10546 183.4
[M+H-H2O]+ 335.13956 171.8
[M+HCOO]- 397.14050 190.5
[M+CH3COO]- 411.15615 189.7
[M+Na-2H]- 373.11697 188.6
[M]+ 352.14175 187.9
[M]- 352.14285 187.9
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

No patent data available for this compound.