PubChemLite - (2s)-3-(3-chloro-4-hydroxyphenyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid (C24H20ClNO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20ClNO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m0/s1

InChIKey

KHDGYTHHDSEGNQ-NRFANRHFSA-N

Compound name

(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	438.11028	200.6
[M+Na]+	460.09222	206.7
[M-H]-	436.09572	206.5
[M+NH4]+	455.13682	212.7
[M+K]+	476.06616	200.9
[M+H-H2O]+	420.10026	193.8
[M+HCOO]-	482.10120	213.5
[M+CH3COO]-	496.11685	226.3
[M+Na-2H]-	458.07767	200.4
[M]+	437.10245	205.0
[M]-	437.10355	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.11028

200.6

[M+Na]+

460.09222

206.7

[M-H]-

436.09572

206.5

[M+NH4]+

455.13682

212.7

[M+K]+

476.06616

200.9

[M+H-H2O]+

420.10026

193.8

[M+HCOO]-

482.10120

213.5

[M+CH3COO]-

496.11685

226.3

[M+Na-2H]-

458.07767

200.4

[M]+

437.10245

205.0

[M]-

437.10355

205.0

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

(2s)-3-(3-chloro-4-hydroxyphenyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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