PubChemLite - Tert-butyl n-benzyl-n-[6-[benzyl-[3-[benzyl-[6-[benzyl(tert-butoxycarbonyl)amino]hexanoyl]amino]-2-hydroxy-propyl]amino]-6-oxo-hexyl]carbamate (C53H72N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H72N4O7/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/h7-10,13-20,25-32,47,58H,11-12,21-24,33-42H2,1-6H3

InChIKey

TVWFBMPSLFPFBD-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[6-[benzyl-[3-[benzyl-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-2-hydroxypropyl]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]+	877.54738	310.2
[M+Na]+	899.52932	297.0
[M-H]-	875.53282	319.7
[M+NH4]+	894.57392	283.6
[M+K]+	915.50326	300.0
[M+H-H2O]+	859.53736	294.7
[M+HCOO]-	921.53830	268.1
[M+CH3COO]-	935.55395	321.9
[M+Na-2H]-	897.51477	303.2
[M]+	876.53955	318.2
[M]-	876.54065	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.54738

310.2

[M+Na]+

899.52932

297.0

[M-H]-

875.53282

319.7

[M+NH4]+

894.57392

283.6

[M+K]+

915.50326

300.0

[M+H-H2O]+

859.53736

294.7

[M+HCOO]-

921.53830

268.1

[M+CH3COO]-

935.55395

321.9

[M+Na-2H]-

897.51477

303.2

[M]+

876.53955

318.2

[M]-

876.54065

318.2

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

Tert-butyl n-benzyl-n-[6-[benzyl-[3-[benzyl-[6-[benzyl(tert-butoxycarbonyl)amino]hexanoyl]amino]-2-hydroxy-propyl]amino]-6-oxo-hexyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe