PubChemLite - 1145678-36-9 (C24H20BrNO5)

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)Br)C(=O)O

InChI

InChI=1S/C24H20BrNO5/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

KPPHAEIHICCEBD-NRFANRHFSA-N

Compound name

(2S)-3-(3-bromo-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]+	482.05978	208.8
[M+Na]+	504.04172	215.6
[M-H]-	480.04522	216.4
[M+NH4]+	499.08632	221.5
[M+K]+	520.01566	204.2
[M+H-H2O]+	464.04976	206.7
[M+HCOO]-	526.05070	223.3
[M+CH3COO]-	540.06635	229.7
[M+Na-2H]-	502.02717	209.0
[M]+	481.05195	228.2
[M]-	481.05305	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.05978

208.8

[M+Na]+

504.04172

215.6

[M-H]-

480.04522

216.4

[M+NH4]+

499.08632

221.5

[M+K]+

520.01566

204.2

[M+H-H2O]+

464.04976

206.7

[M+HCOO]-

526.05070

223.3

[M+CH3COO]-

540.06635

229.7

[M+Na-2H]-

502.02717

209.0

[M]+

481.05195

228.2

[M]-

481.05305

228.2

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

1145678-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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