CID 3398622

N-(3-indolylacetyl)-l-alanine

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
InChI
InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)
InChIKey
FBDCJLXTUCMFLF-UHFFFAOYSA-N
Compound name
2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

320
Patents

246.10045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.7
[M+Na]+ 269.08967 161.3
[M-H]- 245.09317 155.5
[M+NH4]+ 264.13427 171.6
[M+K]+ 285.06361 157.8
[M+H-H2O]+ 229.09771 148.1
[M+HCOO]- 291.09865 174.7
[M+CH3COO]- 305.11430 190.7
[M+Na-2H]- 267.07512 157.7
[M]+ 246.09990 154.4
[M]- 246.10100 154.4
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

patents stripe