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

397
Patents

246.10045 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 153.7
[M+Na]+ 269.089668 160.2
[M-H]- 245.093174 157.1
[M+NH4]+ 264.134273 171.8
[M+K]+ 285.063608 160.4
[M+H-H2O]+ 229.097710 148.4
[M+HCOO]- 291.098651 170.2
[M+CH3COO]- 305.114301 164.7
[M+Na-2H]- 267.075116 155.9
[M]+ 246.09990142 148.9
[M]- 246.10099858 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