CID 3070189

L-phenylalanine, n-(3-(4-bromophenyl)-3-oxopropyl)-, hydrochloride

Structural Information

Molecular Formula
C18H18BrNO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H18BrNO3/c19-15-8-6-14(7-9-15)17(21)10-11-20-16(18(22)23)12-13-4-2-1-3-5-13/h1-9,16,20H,10-12H2,(H,22,23)/t16-/m0/s1
InChIKey
DJGGGGSRRNBSQO-INIZCTEOSA-N
Compound name
(2S)-2-[[3-(4-bromophenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.047 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.05428 180.9
[M+Na]+ 398.03622 187.2
[M-H]- 374.03972 187.6
[M+NH4]+ 393.08082 194.8
[M+K]+ 414.01016 175.1
[M+H-H2O]+ 358.04426 178.3
[M+HCOO]- 420.04520 198.7
[M+CH3COO]- 434.06085 213.0
[M+Na-2H]- 396.02167 183.1
[M]+ 375.04645 198.5
[M]- 375.04755 198.5
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.