PubChemLite - Schembl6307411 (C29H38N2O3S)

Structural Information

Molecular Formula

SMILES

CCCC1=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/C29H38N2O3S/c1-5-12-24-20-30-27(35-24)23(17-21-13-8-6-9-14-21)19-26(32)25(18-22-15-10-7-11-16-22)31-28(33)34-29(2,3)4/h6-11,13-16,20,23,25-26,32H,5,12,17-19H2,1-4H3,(H,31,33)/t23?,25-,26-/m0/s1

InChIKey

LIVPIXYPZUWCBQ-HUASTKEASA-N

Compound name

tert-butyl N-[(2S,3S)-3-hydroxy-1,6-diphenyl-5-(5-propyl-1,3-thiazol-2-yl)hexan-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]+	495.26758	224.8
[M+Na]+	517.24952	224.8
[M-H]-	493.25302	230.4
[M+NH4]+	512.29412	231.0
[M+K]+	533.22346	219.9
[M+H-H2O]+	477.25756	215.2
[M+HCOO]-	539.25850	234.8
[M+CH3COO]-	553.27415	238.6
[M+Na-2H]-	515.23497	219.6
[M]+	494.25975	228.3
[M]-	494.26085	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.26758

224.8

[M+Na]+

517.24952

224.8

[M-H]-

493.25302

230.4

[M+NH4]+

512.29412

231.0

[M+K]+

533.22346

219.9

[M+H-H2O]+

477.25756

215.2

[M+HCOO]-

539.25850

234.8

[M+CH3COO]-

553.27415

238.6

[M+Na-2H]-

515.23497

219.6

[M]+

494.25975

228.3

[M]-

494.26085

228.3

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

Schembl6307411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe