CID 2761479

(2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-3-(4-iodophenyl)propanoic acid

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20INO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1

InChIKey

LXOXXTQKKRJNNB-QFIPXVFZSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-iodophenyl)propanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 147
Patents: 513.0437 Da
Monoisotopic Mass: 5.3
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]+	514.05098	205.4
[M+Na]+	536.03292	202.9
[M-H]-	512.03642	204.3
[M+NH4]+	531.07752	213.2
[M+K]+	552.00686	204.0
[M+H-H2O]+	496.04096	193.2
[M+HCOO]-	558.04190	218.4
[M+CH3COO]-	572.05755	230.0
[M+Na-2H]-	534.01837	194.3
[M]+	513.04315	203.8
[M]-	513.04425	203.8

Literature stripe

Patent stripe