CID 50913

69844-12-8

Structural Information

Molecular Formula
C21H24N2O4
SMILES
CCN(CC)COC(=O)C1=CC(=CC=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C21H24N2O4/c1-3-22(4-2)12-27-21(26)15-6-5-7-16(11-15)23-19(24)17-13-8-9-14(10-13)18(17)20(23)25/h5-9,11,13-14,17-18H,3-4,10,12H2,1-2H3
InChIKey
ACVUVCRIUUCMBP-UHFFFAOYSA-N
Compound name
diethylaminomethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.1736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 187.2
[M+Na]+ 391.16282 194.9
[M+NH4]+ 386.20742 193.9
[M+K]+ 407.13676 195.3
[M-H]- 367.16632 188.4
[M+Na-2H]- 389.14827 186.9
[M]+ 368.17305 188.2
[M]- 368.17415 188.2
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.