PubChemLite - Chembl411762 (C32H42N6O4)

Structural Information

Molecular Formula

SMILES

CCOC(=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/C32H42N6O4/c1-2-41-32(40)37-19-17-36(18-20-37)23-27-24-38(35-34-27)30(22-26-13-7-4-8-14-26)29(21-25-11-5-3-6-12-25)33-31(39)42-28-15-9-10-16-28/h3-8,11-14,24,28-30H,2,9-10,15-23H2,1H3,(H,33,39)/t29-,30-/m0/s1

InChIKey

FNBWLOUOKMEBCL-KYJUHHDHSA-N

Compound name

ethyl 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]+	575.33408	231.1
[M+Na]+	597.31602	227.0
[M-H]-	573.31952	238.3
[M+NH4]+	592.36062	228.7
[M+K]+	613.28996	222.8
[M+H-H2O]+	557.32406	216.3
[M+HCOO]-	619.32500	239.1
[M+CH3COO]-	633.34065	251.9
[M+Na-2H]-	595.30147	222.8
[M]+	574.32625	226.9
[M]-	574.32735	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.33408

231.1

[M+Na]+

597.31602

227.0

[M-H]-

573.31952

238.3

[M+NH4]+

592.36062

228.7

[M+K]+

613.28996

222.8

[M+H-H2O]+

557.32406

216.3

[M+HCOO]-

619.32500

239.1

[M+CH3COO]-

633.34065

251.9

[M+Na-2H]-

595.30147

222.8

[M]+

574.32625

226.9

[M]-

574.32735

226.9

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

Chembl411762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe