PubChemLite - 247113-86-6 (C25H20F3NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1

InChIKey

YMEGJWTUWMVZPD-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]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]+	456.14171	206.1
[M+Na]+	478.12365	211.2
[M-H]-	454.12715	208.9
[M+NH4]+	473.16825	216.8
[M+K]+	494.09759	205.7
[M+H-H2O]+	438.13169	195.5
[M+HCOO]-	500.13263	219.4
[M+CH3COO]-	514.14828	231.9
[M+Na-2H]-	476.10910	205.8
[M]+	455.13388	204.4
[M]-	455.13498	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.14171

206.1

[M+Na]+

478.12365

211.2

[M-H]-

454.12715

208.9

[M+NH4]+

473.16825

216.8

[M+K]+

494.09759

205.7

[M+H-H2O]+

438.13169

195.5

[M+HCOO]-

500.13263

219.4

[M+CH3COO]-

514.14828

231.9

[M+Na-2H]-

476.10910

205.8

[M]+

455.13388

204.4

[M]-

455.13498

204.4

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

247113-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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