PubChemLite - Benzyl-[(benzyl-ethoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid ethyl ester (C29H34N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N(CC1=CC=CC=C1)CC(C(N(CC2=CC=CC=C2)C(=O)OCC)SC3=CC=CC=C3)O

InChI

InChI=1S/C29H34N2O5S/c1-3-35-28(33)30(20-23-14-8-5-9-15-23)22-26(32)27(37-25-18-12-7-13-19-25)31(29(34)36-4-2)21-24-16-10-6-11-17-24/h5-19,26-27,32H,3-4,20-22H2,1-2H3

InChIKey

MNMJEBIZCOTPLO-UHFFFAOYSA-N

Compound name

ethyl N-benzyl-N-[3-[benzyl(ethoxycarbonyl)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]+	523.22618	229.1
[M+Na]+	545.20812	226.8
[M-H]-	521.21162	237.2
[M+NH4]+	540.25272	233.3
[M+K]+	561.18206	224.9
[M+H-H2O]+	505.21616	217.3
[M+HCOO]-	567.21710	243.1
[M+CH3COO]-	581.23275	248.8
[M+Na-2H]-	543.19357	225.6
[M]+	522.21835	234.6
[M]-	522.21945	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.22618

229.1

[M+Na]+

545.20812

226.8

[M-H]-

521.21162

237.2

[M+NH4]+

540.25272

233.3

[M+K]+

561.18206

224.9

[M+H-H2O]+

505.21616

217.3

[M+HCOO]-

567.21710

243.1

[M+CH3COO]-

581.23275

248.8

[M+Na-2H]-

543.19357

225.6

[M]+

522.21835

234.6

[M]-

522.21945

234.6

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

Benzyl-[(benzyl-ethoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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