PubChemLite - Fmoc-l-4-bromophenylalanine (C24H20BrNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

InChIKey

TVBAVBWXRDHONF-QFIPXVFZSA-N

Compound name

(2S)-3-(4-bromophenyl)-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]+	466.06484	207.0
[M+Na]+	488.04678	213.9
[M-H]-	464.05028	215.6
[M+NH4]+	483.09138	221.0
[M+K]+	504.02072	202.2
[M+H-H2O]+	448.05482	204.8
[M+HCOO]-	510.05576	222.9
[M+CH3COO]-	524.07141	228.4
[M+Na-2H]-	486.03223	207.9
[M]+	465.05701	226.5
[M]-	465.05811	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.06484

207.0

[M+Na]+

488.04678

213.9

[M-H]-

464.05028

215.6

[M+NH4]+

483.09138

221.0

[M+K]+

504.02072

202.2

[M+H-H2O]+

448.05482

204.8

[M+HCOO]-

510.05576

222.9

[M+CH3COO]-

524.07141

228.4

[M+Na-2H]-

486.03223

207.9

[M]+

465.05701

226.5

[M]-

465.05811

226.5

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

Fmoc-l-4-bromophenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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