PubChemLite - Fmoc-3,4-dichloro-l-phenylalanine (C24H19Cl2NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1

InChIKey

QNVHCYWPXIGFGN-QFIPXVFZSA-N

Compound name

(2S)-3-(3,4-dichlorophenyl)-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]+	456.07640	204.5
[M+Na]+	478.05834	211.9
[M-H]-	454.06184	211.0
[M+NH4]+	473.10294	217.2
[M+K]+	494.03228	204.9
[M+H-H2O]+	438.06638	198.1
[M+HCOO]-	500.06732	213.8
[M+CH3COO]-	514.08297	229.8
[M+Na-2H]-	476.04379	203.7
[M]+	455.06857	210.9
[M]-	455.06967	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.07640

204.5

[M+Na]+

478.05834

211.9

[M-H]-

454.06184

211.0

[M+NH4]+

473.10294

217.2

[M+K]+

494.03228

204.9

[M+H-H2O]+

438.06638

198.1

[M+HCOO]-

500.06732

213.8

[M+CH3COO]-

514.08297

229.8

[M+Na-2H]-

476.04379

203.7

[M]+

455.06857

210.9

[M]-

455.06967

210.9

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

Fmoc-3,4-dichloro-l-phenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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