PubChemLite - Chembl218148 (C35H48N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6

InChI

InChI=1S/C35H48N6O2/c42-35(43-32-18-10-11-19-32)36-33(24-28-12-4-1-5-13-28)34(25-29-14-6-2-7-15-29)41-27-30(37-38-41)26-39-20-22-40(23-21-39)31-16-8-3-9-17-31/h1-2,4-7,12-15,27,31-34H,3,8-11,16-26H2,(H,36,42)/t33-,34-/m0/s1

InChIKey

IVJFLKDIRCERHH-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-3-[4-[(4-cyclohexylpiperazin-1-yl)methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]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]+	585.39113	232.8
[M+Na]+	607.37307	225.9
[M-H]-	583.37657	241.0
[M+NH4]+	602.41767	229.1
[M+K]+	623.34701	219.6
[M+H-H2O]+	567.38111	216.2
[M+HCOO]-	629.38205	236.9
[M+CH3COO]-	643.39770	232.7
[M+Na-2H]-	605.35852	222.4
[M]+	584.38330	221.4
[M]-	584.38440	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.39113

232.8

[M+Na]+

607.37307

225.9

[M-H]-

583.37657

241.0

[M+NH4]+

602.41767

229.1

[M+K]+

623.34701

219.6

[M+H-H2O]+

567.38111

216.2

[M+HCOO]-

629.38205

236.9

[M+CH3COO]-

643.39770

232.7

[M+Na-2H]-

605.35852

222.4

[M]+

584.38330

221.4

[M]-

584.38440

221.4

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

Chembl218148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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