PubChemLite - Tert-butyl (2r,4r)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate (C27H35NO3Si)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1C#C)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C

InChI

InChI=1S/C27H35NO3Si/c1-8-21-19-22(20-28(21)25(29)30-26(2,3)4)31-32(27(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h1,9-18,21-22H,19-20H2,2-7H3/t21-,22+/m0/s1

InChIKey

ABRLUNULLFPOFJ-FCHUYYIVSA-N

Compound name

tert-butyl (2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-ethynylpyrrolidine-1-carboxylate

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]+	450.24590	219.0
[M+Na]+	472.22784	224.6
[M-H]-	448.23134	223.1
[M+NH4]+	467.27244	227.0
[M+K]+	488.20178	217.8
[M+H-H2O]+	432.23588	204.0
[M+HCOO]-	494.23682	226.2
[M+CH3COO]-	508.25247	231.4
[M+Na-2H]-	470.21329	216.4
[M]+	449.23807	213.7
[M]-	449.23917	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.24590

219.0

[M+Na]+

472.22784

224.6

[M-H]-

448.23134

223.1

[M+NH4]+

467.27244

227.0

[M+K]+

488.20178

217.8

[M+H-H2O]+

432.23588

204.0

[M+HCOO]-

494.23682

226.2

[M+CH3COO]-

508.25247

231.4

[M+Na-2H]-

470.21329

216.4

[M]+

449.23807

213.7

[M]-

449.23917

213.7

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

Tert-butyl (2r,4r)-4-((tert-butyldiphenylsilyl)oxy)-2-ethynylpyrrolidine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe