PubChemLite - Schembl6308523 (C26H32N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(CC2=CC=CC=C2)C3=NC=CS3)O

InChI

InChI=1S/C26H32N2O3S/c1-26(2,3)31-25(30)28-22(17-20-12-8-5-9-13-20)23(29)18-21(24-27-14-15-32-24)16-19-10-6-4-7-11-19/h4-15,21-23,29H,16-18H2,1-3H3,(H,28,30)/t21?,22-,23-/m0/s1

InChIKey

PVPPHFPSWBSHQG-KXNJDZORSA-N

Compound name

tert-butyl N-[(2S,3S)-3-hydroxy-1,6-diphenyl-5-(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]+	453.22066	212.1
[M+Na]+	475.20260	212.7
[M-H]-	451.20610	217.9
[M+NH4]+	470.24720	219.8
[M+K]+	491.17654	208.3
[M+H-H2O]+	435.21064	202.8
[M+HCOO]-	497.21158	223.2
[M+CH3COO]-	511.22723	228.9
[M+Na-2H]-	473.18805	208.9
[M]+	452.21283	214.3
[M]-	452.21393	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22066

212.1

[M+Na]+

475.20260

212.7

[M-H]-

451.20610

217.9

[M+NH4]+

470.24720

219.8

[M+K]+

491.17654

208.3

[M+H-H2O]+

435.21064

202.8

[M+HCOO]-

497.21158

223.2

[M+CH3COO]-

511.22723

228.9

[M+Na-2H]-

473.18805

208.9

[M]+

452.21283

214.3

[M]-

452.21393

214.3

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

Schembl6308523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe