CID 5288510

5-amino-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
C1CC2=C3C(=CC=C2)C[C@H](N3C(=O)[C@H]1N)C(=O)O
InChI
InChI=1S/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/t9-,10-/m0/s1
InChIKey
KCYCGNHQFGTGSS-UWVGGRQHSA-N
Compound name
(2S,11S)-11-amino-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

282
Patents

246.10045 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 150.2
[M+Na]+ 269.08967 157.9
[M+NH4]+ 264.13427 156.8
[M+K]+ 285.06361 156.7
[M-H]- 245.09317 150.2
[M+Na-2H]- 267.07512 151.4
[M]+ 246.09990 150.9
[M]- 246.10100 150.9
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

patents stripe