PubChemLite - 169243-86-1 (C24H20FNO4)

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)C(=O)O

InChI

InChI=1S/C24H20FNO4/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

IXUMACXMEZBPJG-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)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]+	406.14491	195.2
[M+Na]+	428.12685	200.2
[M-H]-	404.13035	200.6
[M+NH4]+	423.17145	207.9
[M+K]+	444.10079	195.1
[M+H-H2O]+	388.13489	186.0
[M+HCOO]-	450.13583	212.7
[M+CH3COO]-	464.15148	224.0
[M+Na-2H]-	426.11230	195.4
[M]+	405.13708	195.7
[M]-	405.13818	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14491

195.2

[M+Na]+

428.12685

200.2

[M-H]-

404.13035

200.6

[M+NH4]+

423.17145

207.9

[M+K]+

444.10079

195.1

[M+H-H2O]+

388.13489

186.0

[M+HCOO]-

450.13583

212.7

[M+CH3COO]-

464.15148

224.0

[M+Na-2H]-

426.11230

195.4

[M]+

405.13708

195.7

[M]-

405.13818

195.7

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

169243-86-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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