PubChemLite - (2s)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-4-yl)propanoic acid (C23H20N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1

InChIKey

SCSSXJVRZMQUKA-NRFANRHFSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic 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]+	389.14958	190.6
[M+Na]+	411.13152	195.1
[M-H]-	387.13502	196.0
[M+NH4]+	406.17612	202.5
[M+K]+	427.10546	190.4
[M+H-H2O]+	371.13956	181.4
[M+HCOO]-	433.14050	208.3
[M+CH3COO]-	447.15615	219.9
[M+Na-2H]-	409.11697	192.9
[M]+	388.14175	192.0
[M]-	388.14285	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.14958

190.6

[M+Na]+

411.13152

195.1

[M-H]-

387.13502

196.0

[M+NH4]+

406.17612

202.5

[M+K]+

427.10546

190.4

[M+H-H2O]+

371.13956

181.4

[M+HCOO]-

433.14050

208.3

[M+CH3COO]-

447.15615

219.9

[M+Na-2H]-

409.11697

192.9

[M]+

388.14175

192.0

[M]-

388.14285

192.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe