PubChemLite - [5-(benzyl-{3-[benzyl-(6-tert-butoxycarbonylamino-hexanoyl)-amino]-2-oxo-propyl}-carbamoyl)-pentyl]- carbamic acid tert-butyl ester (C39H58N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCCCCC(=O)N(CC1=CC=CC=C1)CC(=O)CN(CC2=CC=CC=C2)C(=O)CCCCCNC(=O)OC(C)(C)C

InChI

InChI=1S/C39H58N4O7/c1-38(2,3)49-36(47)40-25-17-9-15-23-34(45)42(27-31-19-11-7-12-20-31)29-33(44)30-43(28-32-21-13-8-14-22-32)35(46)24-16-10-18-26-41-37(48)50-39(4,5)6/h7-8,11-14,19-22H,9-10,15-18,23-30H2,1-6H3,(H,40,47)(H,41,48)

InChIKey

MGPNGSDDRDHBRH-UHFFFAOYSA-N

Compound name

tert-butyl N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]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]+	695.43782	244.7
[M+Na]+	717.41976	263.3
[M-H]-	693.42326	257.1
[M+NH4]+	712.46436	262.2
[M+K]+	733.39370	257.1
[M+H-H2O]+	677.42780	247.4
[M+HCOO]-	739.42874	249.3
[M+CH3COO]-	753.44439	290.6
[M+Na-2H]-	715.40521	237.3
[M]+	694.42999	243.0
[M]-	694.43109	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.43782

244.7

[M+Na]+

717.41976

263.3

[M-H]-

693.42326

257.1

[M+NH4]+

712.46436

262.2

[M+K]+

733.39370

257.1

[M+H-H2O]+

677.42780

247.4

[M+HCOO]-

739.42874

249.3

[M+CH3COO]-

753.44439

290.6

[M+Na-2H]-

715.40521

237.3

[M]+

694.42999

243.0

[M]-

694.43109

243.0

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

[5-(benzyl-{3-[benzyl-(6-tert-butoxycarbonylamino-hexanoyl)-amino]-2-oxo-propyl}-carbamoyl)-pentyl]- carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe