CID 112912

Einecs 263-688-3

Structural Information

Molecular Formula
C20H23NO4
SMILES
CC(C)(C)OC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3
InChI
InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3
InChIKey
XSHJSSYQUYNTBG-UHFFFAOYSA-N
Compound name
tert-butyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

341.16272 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.17000 180.2
[M+Na]+ 364.15194 186.5
[M-H]- 340.15544 184.1
[M+NH4]+ 359.19654 194.1
[M+K]+ 380.12588 184.1
[M+H-H2O]+ 324.15998 171.7
[M+HCOO]- 386.16092 190.5
[M+CH3COO]- 400.17657 214.5
[M+Na-2H]- 362.13739 185.9
[M]+ 341.16217 181.7
[M]- 341.16327 181.7
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