PubChemLite - 178432-48-9 (C24H21NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H21NO5/c26-16-7-5-6-15(12-16)13-22(23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1

InChIKey

QTAKQPPYEQCJTJ-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)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]+	404.14925	194.0
[M+Na]+	426.13119	198.2
[M-H]-	402.13469	199.5
[M+NH4]+	421.17579	206.0
[M+K]+	442.10513	193.8
[M+H-H2O]+	386.13923	186.0
[M+HCOO]-	448.14017	211.2
[M+CH3COO]-	462.15582	221.5
[M+Na-2H]-	424.11664	194.8
[M]+	403.14142	195.2
[M]-	403.14252	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.14925

194.0

[M+Na]+

426.13119

198.2

[M-H]-

402.13469

199.5

[M+NH4]+

421.17579

206.0

[M+K]+

442.10513

193.8

[M+H-H2O]+

386.13923

186.0

[M+HCOO]-

448.14017

211.2

[M+CH3COO]-

462.15582

221.5

[M+Na-2H]-

424.11664

194.8

[M]+

403.14142

195.2

[M]-

403.14252

195.2

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

178432-48-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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