CID 458718

2,4-diethyl-7-oxo-6-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

Structural Information

Molecular Formula
C18H21NO3
SMILES
CCC1C=C(C2C(C1C(=O)N2C3=CC=CC=C3)C(=O)O)CC
InChI
InChI=1S/C18H21NO3/c1-3-11-10-12(4-2)16-15(18(21)22)14(11)17(20)19(16)13-8-6-5-7-9-13/h5-11,14-16H,3-4H2,1-2H3,(H,21,22)
InChIKey
RPCJCHFJAJIMBX-UHFFFAOYSA-N
Compound name
2,4-diethyl-7-oxo-6-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.1
[M+Na]+ 322.14135 178.6
[M-H]- 298.14485 174.7
[M+NH4]+ 317.18595 188.1
[M+K]+ 338.11529 173.9
[M+H-H2O]+ 282.14939 164.4
[M+HCOO]- 344.15033 187.2
[M+CH3COO]- 358.16598 205.2
[M+Na-2H]- 320.12680 170.5
[M]+ 299.15158 171.7
[M]- 299.15268 171.7
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.