PubChemLite - Benzyl-[(benzyl-tert-butoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid dimethyl-ethyl ester (C33H42N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H42N2O5S/c1-32(2,3)39-30(37)34(22-25-16-10-7-11-17-25)24-28(36)29(41-27-20-14-9-15-21-27)35(31(38)40-33(4,5)6)23-26-18-12-8-13-19-26/h7-21,28-29,36H,22-24H2,1-6H3

InChIKey

HHRKATJUTYCUFP-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]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]+	579.28871	241.7
[M+Na]+	601.27065	238.4
[M-H]-	577.27415	249.6
[M+NH4]+	596.31525	244.0
[M+K]+	617.24459	237.6
[M+H-H2O]+	561.27869	230.7
[M+HCOO]-	623.27963	251.5
[M+CH3COO]-	637.29528	259.5
[M+Na-2H]-	599.25610	239.5
[M]+	578.28088	247.5
[M]-	578.28198	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.28871

241.7

[M+Na]+

601.27065

238.4

[M-H]-

577.27415

249.6

[M+NH4]+

596.31525

244.0

[M+K]+

617.24459

237.6

[M+H-H2O]+

561.27869

230.7

[M+HCOO]-

623.27963

251.5

[M+CH3COO]-

637.29528

259.5

[M+Na-2H]-

599.25610

239.5

[M]+

578.28088

247.5

[M]-

578.28198

247.5

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

Benzyl-[(benzyl-tert-butoxycarbonyl-amino)-hydroxy-phenylsulfanyl-propyl]-carbamic acid dimethyl-ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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