PubChemLite - Benzyl-{4-[benzyl-({benzyl-[5-(benzyl-tert-butoxycarbonyl-amino)-pentanoyl]-amino}-oxo-propyl)-carbamoyl]-butyl}-carbamic acid dimethyl-ethyl ester (C51H66N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H66N4O7/c1-50(2,3)61-48(59)52(35-41-23-11-7-12-24-41)33-21-19-31-46(57)54(37-43-27-15-9-16-28-43)39-45(56)40-55(38-44-29-17-10-18-30-44)47(58)32-20-22-34-53(49(60)62-51(4,5)6)36-42-25-13-8-14-26-42/h7-18,23-30H,19-22,31-40H2,1-6H3

InChIKey

CFWILDHGRORRJF-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[5-[benzyl-[3-[benzyl-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-2-oxopropyl]amino]-5-oxopentyl]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]+	847.50044	303.3
[M+Na]+	869.48238	291.8
[M-H]-	845.48588	314.6
[M+NH4]+	864.52698	280.9
[M+K]+	885.45632	294.9
[M+H-H2O]+	829.49042	287.7
[M+HCOO]-	891.49136	265.9
[M+CH3COO]-	905.50701	318.3
[M+Na-2H]-	867.46783	297.4
[M]+	846.49261	311.9
[M]-	846.49371	311.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.50044

303.3

[M+Na]+

869.48238

291.8

[M-H]-

845.48588

314.6

[M+NH4]+

864.52698

280.9

[M+K]+

885.45632

294.9

[M+H-H2O]+

829.49042

287.7

[M+HCOO]-

891.49136

265.9

[M+CH3COO]-

905.50701

318.3

[M+Na-2H]-

867.46783

297.4

[M]+

846.49261

311.9

[M]-

846.49371

311.9

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

Benzyl-{4-[benzyl-({benzyl-[5-(benzyl-tert-butoxycarbonyl-amino)-pentanoyl]-amino}-oxo-propyl)-carbamoyl]-butyl}-carbamic acid dimethyl-ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe