PubChemLite - Chembl444363 (C35H42N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C6=CC=CC=C6

InChI

InChI=1S/C35H42N6O2/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/h1-9,12-17,27,32-34H,10-11,18-26H2,(H,36,42)/t33-,34-/m0/s1

InChIKey

DJPNTRIUKKTBSI-HEVIKAOCSA-N

Compound name

cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[(4-phenylpiperazin-1-yl)methyl]triazol-1-yl]butan-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]+	579.34418	230.5
[M+Na]+	601.32612	226.4
[M-H]-	577.32962	239.9
[M+NH4]+	596.37072	227.2
[M+K]+	617.30006	219.4
[M+H-H2O]+	561.33416	214.0
[M+HCOO]-	623.33510	238.6
[M+CH3COO]-	637.35075	231.9
[M+Na-2H]-	599.31157	223.1
[M]+	578.33635	223.0
[M]-	578.33745	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.34418

230.5

[M+Na]+

601.32612

226.4

[M-H]-

577.32962

239.9

[M+NH4]+

596.37072

227.2

[M+K]+

617.30006

219.4

[M+H-H2O]+

561.33416

214.0

[M+HCOO]-

623.33510

238.6

[M+CH3COO]-

637.35075

231.9

[M+Na-2H]-

599.31157

223.1

[M]+

578.33635

223.0

[M]-

578.33745

223.0

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

Chembl444363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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