CID 458719

2,4-diethyl-7-oxo-6-(p-tolyl)-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

Structural Information

Molecular Formula
C19H23NO3
SMILES
CCC1C=C(C2C(C1C(=O)N2C3=CC=C(C=C3)C)C(=O)O)CC
InChI
InChI=1S/C19H23NO3/c1-4-12-10-13(5-2)17-16(19(22)23)15(12)18(21)20(17)14-8-6-11(3)7-9-14/h6-10,12,15-17H,4-5H2,1-3H3,(H,22,23)
InChIKey
ITTMGZPXTKKTNF-UHFFFAOYSA-N
Compound name
2,4-diethyl-6-(4-methylphenyl)-7-oxo-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

313.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 175.4
[M+Na]+ 336.157018 183.4
[M-H]- 312.160524 179.2
[M+NH4]+ 331.201623 192.2
[M+K]+ 352.130958 178.5
[M+H-H2O]+ 296.165060 168.9
[M+HCOO]- 358.166001 191.1
[M+CH3COO]- 372.181651 209.5
[M+Na-2H]- 334.142466 173.7
[M]+ 313.16725142 176.8
[M]- 313.16834858 176.8
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.