PubChemLite - Benzyl-{2-[benzyl-({benzyl-[3-(benzyl-tert-butoxycarbonyl-amino)-propanoyl]-amino}-hydroxy-propyl)-carbamoyl]-ethyl}-carbamic acid dimethyl-ethyl ester (C47H60N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H60N4O7/c1-46(2,3)57-44(55)48(31-37-19-11-7-12-20-37)29-27-42(53)50(33-39-23-15-9-16-24-39)35-41(52)36-51(34-40-25-17-10-18-26-40)43(54)28-30-49(45(56)58-47(4,5)6)32-38-21-13-8-14-22-38/h7-26,41,52H,27-36H2,1-6H3

InChIKey

FITWPNYMRUWQAM-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[3-[benzyl-[3-[benzyl-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-hydroxypropyl]amino]-3-oxopropyl]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]+	793.45348	287.3
[M+Na]+	815.43542	276.9
[M-H]-	791.43892	298.3
[M+NH4]+	810.48002	279.5
[M+K]+	831.40936	280.6
[M+H-H2O]+	775.44346	272.8
[M+HCOO]-	837.44440	300.7
[M+CH3COO]-	851.46005	307.3
[M+Na-2H]-	813.42087	282.9
[M]+	792.44565	293.8
[M]-	792.44675	293.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.45348

287.3

[M+Na]+

815.43542

276.9

[M-H]-

791.43892

298.3

[M+NH4]+

810.48002

279.5

[M+K]+

831.40936

280.6

[M+H-H2O]+

775.44346

272.8

[M+HCOO]-

837.44440

300.7

[M+CH3COO]-

851.46005

307.3

[M+Na-2H]-

813.42087

282.9

[M]+

792.44565

293.8

[M]-

792.44675

293.8

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

Benzyl-{2-[benzyl-({benzyl-[3-(benzyl-tert-butoxycarbonyl-amino)-propanoyl]-amino}-hydroxy-propyl)-carbamoyl]-ethyl}-carbamic acid dimethyl-ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe