PubChemLite - Chembl219022 (C32H37ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC

InChI

InChI=1S/C32H37ClN6O2/c1-24-13-14-27(33)21-30(24)38-17-15-37(16-18-38)22-28-23-39(36-35-28)31(20-26-11-7-4-8-12-26)29(34-32(40)41-2)19-25-9-5-3-6-10-25/h3-14,21,23,29,31H,15-20,22H2,1-2H3,(H,34,40)/t29-,31-/m0/s1

InChIKey

YFNWZNCKYMEWSL-SMCANUKXSA-N

Compound name

methyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-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]+	573.27394	235.9
[M+Na]+	595.25588	236.9
[M-H]-	571.25938	243.1
[M+NH4]+	590.30048	233.2
[M+K]+	611.22982	228.5
[M+H-H2O]+	555.26392	219.6
[M+HCOO]-	617.26486	241.1
[M+CH3COO]-	631.28051	238.4
[M+Na-2H]-	593.24133	230.8
[M]+	572.26611	235.1
[M]-	572.26721	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.27394

235.9

[M+Na]+

595.25588

236.9

[M-H]-

571.25938

243.1

[M+NH4]+

590.30048

233.2

[M+K]+

611.22982

228.5

[M+H-H2O]+

555.26392

219.6

[M+HCOO]-

617.26486

241.1

[M+CH3COO]-

631.28051

238.4

[M+Na-2H]-

593.24133

230.8

[M]+

572.26611

235.1

[M]-

572.26721

235.1

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

Chembl219022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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