CID 45479458

Chebi:62497

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CC(=CCC1=C2C(=CC=C1)C(=CN2)C[C@@H](C(=O)O)N)C
InChI
InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKey
OLFAGKNOXHVNHG-AWEZNQCLSA-N
Compound name
(2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

272.15247 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.15975 165.4
[M+Na]+ 295.14169 174.6
[M+NH4]+ 290.18629 171.2
[M+K]+ 311.11563 171.7
[M-H]- 271.14519 165.1
[M+Na-2H]- 293.12714 167.6
[M]+ 272.15192 166.2
[M]- 272.15302 166.2
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