PubChemLite - Chembl413624 (C34H42ClN7O)

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)NC(C)C

InChI

InChI=1S/C34H42ClN7O/c1-25(2)36-34(43)37-31(20-27-10-6-4-7-11-27)33(21-28-12-8-5-9-13-28)42-24-30(38-39-42)23-40-16-18-41(19-17-40)32-22-29(35)15-14-26(32)3/h4-15,22,24-25,31,33H,16-21,23H2,1-3H3,(H2,36,37,43)/t31-,33-/m0/s1

InChIKey

SSYDIFHZEHNFNF-WEZIJMHWSA-N

Compound name

1-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]-3-propan-2-ylurea

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]+	600.32124	241.6
[M+Na]+	622.30318	240.7
[M-H]-	598.30668	248.7
[M+NH4]+	617.34778	237.6
[M+K]+	638.27712	232.1
[M+H-H2O]+	582.31122	225.5
[M+HCOO]-	644.31216	246.3
[M+CH3COO]-	658.32781	243.1
[M+Na-2H]-	620.28863	235.9
[M]+	599.31341	239.4
[M]-	599.31451	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.32124

241.6

[M+Na]+

622.30318

240.7

[M-H]-

598.30668

248.7

[M+NH4]+

617.34778

237.6

[M+K]+

638.27712

232.1

[M+H-H2O]+

582.31122

225.5

[M+HCOO]-

644.31216

246.3

[M+CH3COO]-

658.32781

243.1

[M+Na-2H]-

620.28863

235.9

[M]+

599.31341

239.4

[M]-

599.31451

239.4

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

Chembl413624

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe