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 153.7
[M+Na]+ 269.08967 160.2
[M-H]- 245.09317 157.1
[M+NH4]+ 264.13427 171.8
[M+K]+ 285.06361 160.4
[M+H-H2O]+ 229.09771 148.4
[M+HCOO]- 291.09865 170.2
[M+CH3COO]- 305.11430 164.7
[M+Na-2H]- 267.07512 155.9
[M]+ 246.09990 148.9
[M]- 246.10100 148.9
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