PubChemLite - Chembl218965 (C34H46N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CN(N=N2)[C@@H](CC3=CC=CC=C3)[C@H](CC4=CC=CC=C4)NC(=O)OC5CCCC5

InChI

InChI=1S/C34H46N6O4/c1-34(2,3)44-33(42)39-20-18-38(19-21-39)24-28-25-40(37-36-28)31(23-27-14-8-5-9-15-27)30(22-26-12-6-4-7-13-26)35-32(41)43-29-16-10-11-17-29/h4-9,12-15,25,29-31H,10-11,16-24H2,1-3H3,(H,35,41)/t30-,31-/m0/s1

InChIKey

CUZXCGJJPXZCIO-CONSDPRKSA-N

Compound name

tert-butyl 4-[[1-[(2S,3S)-3-(cyclopentyloxycarbonylamino)-1,4-diphenylbutan-2-yl]triazol-4-yl]methyl]piperazine-1-carboxylate

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]+	603.36531	238.7
[M+Na]+	625.34725	234.0
[M-H]-	601.35075	246.1
[M+NH4]+	620.39185	235.4
[M+K]+	641.32119	230.4
[M+H-H2O]+	585.35529	224.7
[M+HCOO]-	647.35623	244.4
[M+CH3COO]-	661.37188	257.2
[M+Na-2H]-	623.33270	231.1
[M]+	602.35748	234.7
[M]-	602.35858	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.36531

238.7

[M+Na]+

625.34725

234.0

[M-H]-

601.35075

246.1

[M+NH4]+

620.39185

235.4

[M+K]+

641.32119

230.4

[M+H-H2O]+

585.35529

224.7

[M+HCOO]-

647.35623

244.4

[M+CH3COO]-

661.37188

257.2

[M+Na-2H]-

623.33270

231.1

[M]+

602.35748

234.7

[M]-

602.35858

234.7

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

Chembl218965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe