PubChemLite - Chembl219019 (C38H41ClN6O2)

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)OCC6=CC=CC=C6

InChI

InChI=1S/C38H41ClN6O2/c1-29-17-18-33(39)25-36(29)44-21-19-43(20-22-44)26-34-27-45(42-41-34)37(24-31-13-7-3-8-14-31)35(23-30-11-5-2-6-12-30)40-38(46)47-28-32-15-9-4-10-16-32/h2-18,25,27,35,37H,19-24,26,28H2,1H3,(H,40,46)/t35-,37-/m0/s1

InChIKey

XETZEVZOWPBPQS-JSXFGMRASA-N

Compound name

benzyl 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]+	649.30528	250.5
[M+Na]+	671.28722	249.5
[M-H]-	647.29072	259.6
[M+NH4]+	666.33182	243.8
[M+K]+	687.26116	240.0
[M+H-H2O]+	631.29526	232.3
[M+HCOO]-	693.29620	254.4
[M+CH3COO]-	707.31185	251.1
[M+Na-2H]-	669.27267	244.9
[M]+	648.29745	248.6
[M]-	648.29855	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.30528

250.5

[M+Na]+

671.28722

249.5

[M-H]-

647.29072

259.6

[M+NH4]+

666.33182

243.8

[M+K]+

687.26116

240.0

[M+H-H2O]+

631.29526

232.3

[M+HCOO]-

693.29620

254.4

[M+CH3COO]-

707.31185

251.1

[M+Na-2H]-

669.27267

244.9

[M]+

648.29745

248.6

[M]-

648.29855

248.6

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

Chembl219019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe