PubChemLite - Fmoc-o-sulfo-l-tyrosine sodium salt (C24H21NO8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21NO8S/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31)/t22-/m0/s1

InChIKey

CXMQJJASTSGJCK-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)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]+	484.10608	208.0
[M+Na]+	506.08802	211.6
[M-H]-	482.09152	213.2
[M+NH4]+	501.13262	216.8
[M+K]+	522.06196	209.1
[M+H-H2O]+	466.09606	201.1
[M+HCOO]-	528.09700	219.5
[M+CH3COO]-	542.11265	231.1
[M+Na-2H]-	504.07347	210.6
[M]+	483.09825	214.3
[M]-	483.09935	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.10608

208.0

[M+Na]+

506.08802

211.6

[M-H]-

482.09152

213.2

[M+NH4]+

501.13262

216.8

[M+K]+

522.06196

209.1

[M+H-H2O]+

466.09606

201.1

[M+HCOO]-

528.09700

219.5

[M+CH3COO]-

542.11265

231.1

[M+Na-2H]-

504.07347

210.6

[M]+

483.09825

214.3

[M]-

483.09935

214.3

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

Fmoc-o-sulfo-l-tyrosine sodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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