CID 161240

Chebi:58105

Structural Information

Molecular Formula
C16H21N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKey
FKIGOUKDKBOZID-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

303.1583 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 171.7
[M+Na]+ 326.14752 178.7
[M+NH4]+ 321.19212 176.3
[M+K]+ 342.12146 176.7
[M-H]- 302.15102 171.0
[M+Na-2H]- 324.13297 173.5
[M]+ 303.15775 171.8
[M]- 303.15885 171.8
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