CID 7010506

Phe-met

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₃S

SMILES

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

InChI

InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

InChIKey

PYOHODCEOHCZBM-RYUDHWBXSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2925
Patents: 296.11948 Da
Monoisotopic Mass: -1.6
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]+	297.126756	170.2
[M+Na]+	319.108698	172.3
[M-H]-	295.112204	170.7
[M+NH4]+	314.153303	183.5
[M+K]+	335.082638	169.2
[M+H-H2O]+	279.116740	162.6
[M+HCOO]-	341.117681	184.4
[M+CH3COO]-	355.133331	204.2
[M+Na-2H]-	317.094146	167.7
[M]+	296.11893142	169.8
[M]-	296.12002858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe