PubChemLite - Fmoc-phe(3,5-f2)-oh (C24H19F2NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19F2NO4/c25-15-9-14(10-16(26)12-15)11-22(23(28)29)27-24(30)31-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,21-22H,11,13H2,(H,27,30)(H,28,29)/t22-/m0/s1

InChIKey

UYEQBZISDRNPFC-QFIPXVFZSA-N

Compound name

(2S)-3-(3,5-difluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	424.13548	198.6
[M+Na]+	446.11742	204.6
[M-H]-	422.12092	203.0
[M+NH4]+	441.16202	210.8
[M+K]+	462.09136	199.0
[M+H-H2O]+	406.12546	188.6
[M+HCOO]-	468.12640	215.0
[M+CH3COO]-	482.14205	227.9
[M+Na-2H]-	444.10287	197.5
[M]+	423.12765	198.6
[M]-	423.12875	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.13548

198.6

[M+Na]+

446.11742

204.6

[M-H]-

422.12092

203.0

[M+NH4]+

441.16202

210.8

[M+K]+

462.09136

199.0

[M+H-H2O]+

406.12546

188.6

[M+HCOO]-

468.12640

215.0

[M+CH3COO]-

482.14205

227.9

[M+Na-2H]-

444.10287

197.5

[M]+

423.12765

198.6

[M]-

423.12875

198.6

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

Fmoc-phe(3,5-f2)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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