PubChemLite - Schembl6312179 (C28H36N2O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CN=C(S1)C(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C28H36N2O3S/c1-5-23-19-29-26(34-23)22(16-20-12-8-6-9-13-20)18-25(31)24(17-21-14-10-7-11-15-21)30-27(32)33-28(2,3)4/h6-15,19,22,24-25,31H,5,16-18H2,1-4H3,(H,30,32)/t22?,24-,25-/m0/s1

InChIKey

BMTYUQASEHNVDJ-GARJWBAXSA-N

Compound name

tert-butyl N-[(2S,3S)-5-(5-ethyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

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]+	481.25194	220.6
[M+Na]+	503.23388	221.1
[M-H]-	479.23738	226.4
[M+NH4]+	498.27848	227.5
[M+K]+	519.20782	216.4
[M+H-H2O]+	463.24192	211.2
[M+HCOO]-	525.24286	230.9
[M+CH3COO]-	539.25851	235.8
[M+Na-2H]-	501.21933	215.9
[M]+	480.24411	223.8
[M]-	480.24521	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.25194

220.6

[M+Na]+

503.23388

221.1

[M-H]-

479.23738

226.4

[M+NH4]+

498.27848

227.5

[M+K]+

519.20782

216.4

[M+H-H2O]+

463.24192

211.2

[M+HCOO]-

525.24286

230.9

[M+CH3COO]-

539.25851

235.8

[M+Na-2H]-

501.21933

215.9

[M]+

480.24411

223.8

[M]-

480.24521

223.8

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

Schembl6312179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe