CID 155802132

11-carboxyanatoxin-a

Structural Information

Molecular Formula
C11H15NO3
SMILES
C1C[C@@H]2CC[C@@H](N2)C(=C1)C(=O)CC(=O)O
InChI
InChI=1S/C11H15NO3/c13-10(6-11(14)15)8-3-1-2-7-4-5-9(8)12-7/h3,7,9,12H,1-2,4-6H2,(H,14,15)/t7-,9-/m1/s1
InChIKey
JKKXAUZJANMQHE-VXNVDRBHSA-N
Compound name
3-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.1052 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.112476 143.9
[M+Na]+ 232.094418 147.7
[M-H]- 208.097924 143.8
[M+NH4]+ 227.139023 161.8
[M+K]+ 248.068358 148.4
[M+H-H2O]+ 192.102460 139.0
[M+HCOO]- 254.103401 158.2
[M+CH3COO]- 268.119051 183.6
[M+Na-2H]- 230.079866 145.8
[M]+ 209.10465142 137.7
[M]- 209.10574858 137.7
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.