PubChemLite - Benzyl-{5-[benzyl-({benzyl-[6-(benzyl-tert-butoxycarbonyl-amino)-hexanoyl]-amino}-oxo-propyl)-carbamoyl]-pentyl}-carbamic acid dimethyl-ethyl ester (C53H70N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(CCCCCC(=O)N(CC1=CC=CC=C1)CC(=O)CN(CC2=CC=CC=C2)C(=O)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)CC4=CC=CC=C4

InChI

InChI=1S/C53H70N4O7/c1-52(2,3)63-50(61)54(37-43-25-13-7-14-26-43)35-23-11-21-33-48(59)56(39-45-29-17-9-18-30-45)41-47(58)42-57(40-46-31-19-10-20-32-46)49(60)34-22-12-24-36-55(51(62)64-53(4,5)6)38-44-27-15-8-16-28-44/h7-10,13-20,25-32H,11-12,21-24,33-42H2,1-6H3

InChIKey

ZCOXDUIQLACUMT-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[6-[benzyl-[3-[benzyl-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-2-oxopropyl]amino]-6-oxohexyl]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]+	875.53178	310.9
[M+Na]+	897.51372	298.5
[M-H]-	873.51722	321.6
[M+NH4]+	892.55832	286.4
[M+K]+	913.48766	301.3
[M+H-H2O]+	857.52176	295.0
[M+HCOO]-	919.52270	270.7
[M+CH3COO]-	933.53835	323.2
[M+Na-2H]-	895.49917	304.1
[M]+	874.52395	320.0
[M]-	874.52505	320.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.53178

310.9

[M+Na]+

897.51372

298.5

[M-H]-

873.51722

321.6

[M+NH4]+

892.55832

286.4

[M+K]+

913.48766

301.3

[M+H-H2O]+

857.52176

295.0

[M+HCOO]-

919.52270

270.7

[M+CH3COO]-

933.53835

323.2

[M+Na-2H]-

895.49917

304.1

[M]+

874.52395

320.0

[M]-

874.52505

320.0

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

Benzyl-{5-[benzyl-({benzyl-[6-(benzyl-tert-butoxycarbonyl-amino)-hexanoyl]-amino}-oxo-propyl)-carbamoyl]-pentyl}-carbamic acid dimethyl-ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe