PubChemLite - Benzyl n-benzyl-n-[3-[benzyl(benzyloxycarbonyl)amino]-2-hydroxy-1-phenylsulfanyl-propyl]carbamate (C39H38N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN(CC(C(N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)SC4=CC=CC=C4)O)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C39H38N2O5S/c42-36(28-40(26-31-16-6-1-7-17-31)38(43)45-29-33-20-10-3-11-21-33)37(47-35-24-14-5-15-25-35)41(27-32-18-8-2-9-19-32)39(44)46-30-34-22-12-4-13-23-34/h1-25,36-37,42H,26-30H2

InChIKey

UIQDPADCKIWEFX-UHFFFAOYSA-N

Compound name

benzyl N-benzyl-N-[3-[benzyl(phenylmethoxycarbonyl)amino]-2-hydroxy-1-phenylsulfanylpropyl]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]+	647.25738	254.3
[M+Na]+	669.23932	249.5
[M-H]-	645.24282	266.6
[M+NH4]+	664.28392	251.8
[M+K]+	685.21326	246.2
[M+H-H2O]+	629.24736	240.0
[M+HCOO]-	691.24830	266.9
[M+CH3COO]-	705.26395	268.1
[M+Na-2H]-	667.22477	252.0
[M]+	646.24955	256.7
[M]-	646.25065	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.25738

254.3

[M+Na]+

669.23932

249.5

[M-H]-

645.24282

266.6

[M+NH4]+

664.28392

251.8

[M+K]+

685.21326

246.2

[M+H-H2O]+

629.24736

240.0

[M+HCOO]-

691.24830

266.9

[M+CH3COO]-

705.26395

268.1

[M+Na-2H]-

667.22477

252.0

[M]+

646.24955

256.7

[M]-

646.25065

256.7

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

Benzyl n-benzyl-n-[3-[benzyl(benzyloxycarbonyl)amino]-2-hydroxy-1-phenylsulfanyl-propyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe