PubChemLite - Benzyl-{2-[benzyl-({benzyl-[3-(benzyl-tert-butoxycarbonyl-amino)-propanoyl]-amino}-oxo-propyl)-carbamoyl]-ethyl}- carbamic acid dimethyl-ethyl ester (C47H58N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H58N4O7/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/h7-26H,27-36H2,1-6H3

InChIKey

SMOFHUCPMRSSFU-UHFFFAOYSA-N

Compound name

tert-butyl N-benzyl-N-[3-[benzyl-[3-[benzyl-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-oxopropyl]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]+	791.43782	287.8
[M+Na]+	813.41976	278.1
[M-H]-	789.42326	300.0
[M+NH4]+	808.46436	280.5
[M+K]+	829.39370	281.7
[M+H-H2O]+	773.42780	272.9
[M+HCOO]-	835.42874	302.7
[M+CH3COO]-	849.44439	308.5
[M+Na-2H]-	811.40521	283.5
[M]+	790.42999	295.3
[M]-	790.43109	295.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.43782

287.8

[M+Na]+

813.41976

278.1

[M-H]-

789.42326

300.0

[M+NH4]+

808.46436

280.5

[M+K]+

829.39370

281.7

[M+H-H2O]+

773.42780

272.9

[M+HCOO]-

835.42874

302.7

[M+CH3COO]-

849.44439

308.5

[M+Na-2H]-

811.40521

283.5

[M]+

790.42999

295.3

[M]-

790.43109

295.3

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}-oxo-propyl)-carbamoyl]-ethyl}- carbamic acid dimethyl-ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe