PubChemLite - Fmoc-3-iodo-d-tyr-oh (C24H20INO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20INO5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13H2,(H,26,30)(H,28,29)/t21-/m1/s1

InChIKey

ZRJAMVZQFHAZAE-OAQYLSRUSA-N

Compound name

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-iodophenyl)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]+	530.04592	209.2
[M+Na]+	552.02786	206.8
[M-H]-	528.03136	207.3
[M+NH4]+	547.07246	215.9
[M+K]+	568.00180	208.2
[M+H-H2O]+	512.03590	197.4
[M+HCOO]-	574.03684	220.9
[M+CH3COO]-	588.05249	231.4
[M+Na-2H]-	550.01331	197.3
[M]+	529.03809	207.8
[M]-	529.03919	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.04592

209.2

[M+Na]+

552.02786

206.8

[M-H]-

528.03136

207.3

[M+NH4]+

547.07246

215.9

[M+K]+

568.00180

208.2

[M+H-H2O]+

512.03590

197.4

[M+HCOO]-

574.03684

220.9

[M+CH3COO]-

588.05249

231.4

[M+Na-2H]-

550.01331

197.3

[M]+

529.03809

207.8

[M]-

529.03919

207.8

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

Fmoc-3-iodo-d-tyr-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe