PubChemLite - O-trityl-l-threonine, n-fmoc protected (C38H33NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C38H33NO5/c1-26(44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29)35(36(40)41)39-37(42)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34/h2-24,26,34-35H,25H2,1H3,(H,39,42)(H,40,41)/t26-,35+/m1/s1

InChIKey

JARBLLDDSTVWSM-IJAHGLKVSA-N

Compound name

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic 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]+	584.24318	238.8
[M+Na]+	606.22512	237.6
[M-H]-	582.22862	249.5
[M+NH4]+	601.26972	241.7
[M+K]+	622.19906	233.2
[M+H-H2O]+	566.23316	227.1
[M+HCOO]-	628.23410	251.6
[M+CH3COO]-	642.24975	242.6
[M+Na-2H]-	604.21057	238.2
[M]+	583.23535	238.6
[M]-	583.23645	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.24318

238.8

[M+Na]+

606.22512

237.6

[M-H]-

582.22862

249.5

[M+NH4]+

601.26972

241.7

[M+K]+

622.19906

233.2

[M+H-H2O]+

566.23316

227.1

[M+HCOO]-

628.23410

251.6

[M+CH3COO]-

642.24975

242.6

[M+Na-2H]-

604.21057

238.2

[M]+

583.23535

238.6

[M]-

583.23645

238.6

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

O-trityl-l-threonine, n-fmoc protected

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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