PubChemLite - Fmoc-pentafluoro-l-phenylalanine (C24H16F5NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C(C(=C(C(=C4F)F)F)F)F)C(=O)O

InChI

InChI=1S/C24H16F5NO4/c25-18-15(19(26)21(28)22(29)20(18)27)9-17(23(31)32)30-24(33)34-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8,16-17H,9-10H2,(H,30,33)(H,31,32)/t17-/m0/s1

InChIKey

DLOGILOIJKBYKA-KRWDZBQOSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,3,4,5,6-pentafluorophenyl)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]+	478.10723	208.9
[M+Na]+	500.08917	217.7
[M-H]-	476.09267	210.3
[M+NH4]+	495.13377	219.5
[M+K]+	516.06311	211.0
[M+H-H2O]+	460.09721	196.7
[M+HCOO]-	522.09815	221.8
[M+CH3COO]-	536.11380	239.7
[M+Na-2H]-	498.07462	203.9
[M]+	477.09940	206.9
[M]-	477.10050	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.10723

208.9

[M+Na]+

500.08917

217.7

[M-H]-

476.09267

210.3

[M+NH4]+

495.13377

219.5

[M+K]+

516.06311

211.0

[M+H-H2O]+

460.09721

196.7

[M+HCOO]-

522.09815

221.8

[M+CH3COO]-

536.11380

239.7

[M+Na-2H]-

498.07462

203.9

[M]+

477.09940

206.9

[M]-

477.10050

206.9

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

Fmoc-pentafluoro-l-phenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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