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]+ 314.17508 175.4
[M+Na]+ 336.15702 183.4
[M-H]- 312.16052 179.2
[M+NH4]+ 331.20162 192.2
[M+K]+ 352.13096 178.5
[M+H-H2O]+ 296.16506 168.9
[M+HCOO]- 358.16600 191.1
[M+CH3COO]- 372.18165 209.5
[M+Na-2H]- 334.14247 173.7
[M]+ 313.16725 176.8
[M]- 313.16835 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.