PubChemLite - (2s)-3-(4-tert-butylphenyl)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid (C28H29NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1

InChIKey

OKEORFXNCSRZFL-VWLOTQADSA-N

Compound name

(2S)-3-(4-tert-butylphenyl)-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]+	444.21694	210.6
[M+Na]+	466.19888	214.1
[M-H]-	442.20238	217.0
[M+NH4]+	461.24348	222.0
[M+K]+	482.17282	209.5
[M+H-H2O]+	426.20692	202.5
[M+HCOO]-	488.20786	226.1
[M+CH3COO]-	502.22351	232.8
[M+Na-2H]-	464.18433	210.5
[M]+	443.20911	212.9
[M]-	443.21021	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.21694

210.6

[M+Na]+

466.19888

214.1

[M-H]-

442.20238

217.0

[M+NH4]+

461.24348

222.0

[M+K]+

482.17282

209.5

[M+H-H2O]+

426.20692

202.5

[M+HCOO]-

488.20786

226.1

[M+CH3COO]-

502.22351

232.8

[M+Na-2H]-

464.18433

210.5

[M]+

443.20911

212.9

[M]-

443.21021

212.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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