CID 91595672

(+)-ecgonone

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CN1[C@H]2CC[C@@H]1[C@H](C(=O)C2)C(=O)O

InChI

InChI=1S/C9H13NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6+,8+/m0/s1

InChIKey

SGDWWLNVNULFPT-SHYZEUOFSA-N

Compound name

(1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 183.08954 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	184.096816	138.5
[M+Na]+	206.078758	146.0
[M-H]-	182.082264	138.7
[M+NH4]+	201.123363	160.1
[M+K]+	222.052698	144.1
[M+H-H2O]+	166.086800	133.8
[M+HCOO]-	228.087741	154.8
[M+CH3COO]-	242.103391	180.3
[M+Na-2H]-	204.064206	140.9
[M]+	183.08899142	136.3
[M]-	183.09008858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe