PubChemLite - Fmoc-(s)-3-amino-3-(3-nitro-phenyl)-propionic acid (C24H20N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20N2O6/c27-23(28)13-22(15-6-5-7-16(12-15)26(30)31)25-24(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1

InChIKey

SFZOBIQWMMCMFE-QFIPXVFZSA-N

Compound name

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-nitrophenyl)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]+	433.13942	198.6
[M+Na]+	455.12136	200.5
[M-H]-	431.12486	205.0
[M+NH4]+	450.16596	208.6
[M+K]+	471.09530	193.0
[M+H-H2O]+	415.12940	194.3
[M+HCOO]-	477.13034	217.7
[M+CH3COO]-	491.14599	222.3
[M+Na-2H]-	453.10681	201.9
[M]+	432.13159	198.5
[M]-	432.13269	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.13942

198.6

[M+Na]+

455.12136

200.5

[M-H]-

431.12486

205.0

[M+NH4]+

450.16596

208.6

[M+K]+

471.09530

193.0

[M+H-H2O]+

415.12940

194.3

[M+HCOO]-

477.13034

217.7

[M+CH3COO]-

491.14599

222.3

[M+Na-2H]-

453.10681

201.9

[M]+

432.13159

198.5

[M]-

432.13269

198.5

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

Fmoc-(s)-3-amino-3-(3-nitro-phenyl)-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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