CID 168010255

11-carboxyhomoanatoxin-a

Structural Information

Molecular Formula
C12H17NO3
SMILES
CC(C(=O)C1=CCC[C@@H]2CC[C@H]1N2)C(=O)O
InChI
InChI=1S/C12H17NO3/c1-7(12(15)16)11(14)9-4-2-3-8-5-6-10(9)13-8/h4,7-8,10,13H,2-3,5-6H2,1H3,(H,15,16)/t7?,8-,10-/m1/s1
InChIKey
CTEMOVFTLUXBBJ-JDOFKEMOSA-N
Compound name
3-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-2-methyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.12085 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.12813 147.9
[M+Na]+ 246.11007 151.1
[M-H]- 222.11357 147.8
[M+NH4]+ 241.15467 165.3
[M+K]+ 262.08401 152.2
[M+H-H2O]+ 206.11811 143.1
[M+HCOO]- 268.11905 161.0
[M+CH3COO]- 282.13470 187.4
[M+Na-2H]- 244.09552 148.3
[M]+ 223.12030 141.5
[M]- 223.12140 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.