CID 6710071

N-stearoyl phenylalanine

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1

InChIKey

PHZQULSGYVCYNC-VWLOTQADSA-N

Compound name

(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid

Related CIDs

2D Structure

2
Annotation Hits: 1
References: 44
Patents: 431.33994 Da
Monoisotopic Mass: 9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	432.34722	218.1
[M+Na]+	454.32916	216.0
[M-H]-	430.33266	216.7
[M+NH4]+	449.37376	226.1
[M+K]+	470.30310	210.8
[M+H-H2O]+	414.33720	208.6
[M+HCOO]-	476.33814	234.0
[M+CH3COO]-	490.35379	233.5
[M+Na-2H]-	452.31461	212.8
[M]+	431.33939	222.7
[M]-	431.34049	222.7

Literature stripe

Patent stripe