CID 2761539

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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23NO4/c27-24(28)15-18(14-17-8-2-1-3-9-17)26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)/t18-/m0/s1

InChIKey

DQNUGHJJKNFCND-SFHVURJKSA-N

Compound name

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 113
Patents: 401.16272 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

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]+	402.17000	196.4
[M+Na]+	424.15194	200.0
[M-H]-	400.15544	202.6
[M+NH4]+	419.19654	209.0
[M+K]+	440.12588	195.0
[M+H-H2O]+	384.15998	187.7
[M+HCOO]-	446.16092	214.6
[M+CH3COO]-	460.17657	223.0
[M+Na-2H]-	422.13739	197.3
[M]+	401.16217	197.8
[M]-	401.16327	197.8

Literature stripe

Patent stripe