CID 203056

Alanine, 3-(5-amino-2-(octyloxy)phenyl)-

Structural Information

Molecular Formula
C17H28N2O3
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C17H28N2O3/c1-2-3-4-5-6-7-10-22-16-9-8-14(18)11-13(16)12-15(19)17(20)21/h8-9,11,15H,2-7,10,12,18-19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKey
FSPOQDFLMPEWHQ-HNNXBMFYSA-N
Compound name
(2S)-2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.21 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.21728 177.8
[M+Na]+ 331.19922 180.9
[M-H]- 307.20272 178.1
[M+NH4]+ 326.24382 190.8
[M+K]+ 347.17316 177.7
[M+H-H2O]+ 291.20726 170.0
[M+HCOO]- 353.20820 197.7
[M+CH3COO]- 367.22385 211.2
[M+Na-2H]- 329.18467 175.8
[M]+ 308.20945 178.2
[M]- 308.21055 178.2
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

No patent data available for this compound.