PubChemLite - 3,4,5-trifluoro-l-phenylalanine, n-fmoc protected (C24H18F3NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=C(C(=C4)F)F)F)C(=O)O

InChI

InChI=1S/C24H18F3NO4/c25-19-9-13(10-20(26)22(19)27)11-21(23(29)30)28-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21H,11-12H2,(H,28,31)(H,29,30)/t21-/m0/s1

InChIKey

VNMUACAZWGQRRL-NRFANRHFSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid

Related CIDs

2D Structure

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]+	442.12608	202.0
[M+Na]+	464.10802	209.0
[M-H]-	440.11152	205.4
[M+NH4]+	459.15262	213.7
[M+K]+	480.08196	203.0
[M+H-H2O]+	424.11606	191.3
[M+HCOO]-	486.11700	217.2
[M+CH3COO]-	500.13265	231.8
[M+Na-2H]-	462.09347	199.6
[M]+	441.11825	201.4
[M]-	441.11935	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.12608

202.0

[M+Na]+

464.10802

209.0

[M-H]-

440.11152

205.4

[M+NH4]+

459.15262

213.7

[M+K]+

480.08196

203.0

[M+H-H2O]+

424.11606

191.3

[M+HCOO]-

486.11700

217.2

[M+CH3COO]-

500.13265

231.8

[M+Na-2H]-

462.09347

199.6

[M]+

441.11825

201.4

[M]-

441.11935

201.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3,4,5-trifluoro-l-phenylalanine, n-fmoc protected

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe