PubChemLite - Thiq (C33H41ClN6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6

InChI

InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1

InChIKey

HLCHESOMJVGDSJ-LOYHVIPDSA-N

Compound name

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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]+	589.30528	235.8
[M+Na]+	611.28722	232.8
[M-H]-	587.29072	240.3
[M+NH4]+	606.33182	233.7
[M+K]+	627.26116	224.4
[M+H-H2O]+	571.29526	219.1
[M+HCOO]-	633.29620	232.3
[M+CH3COO]-	647.31185	235.4
[M+Na-2H]-	609.27267	229.4
[M]+	588.29745	225.0
[M]-	588.29855	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.30528

235.8

[M+Na]+

611.28722

232.8

[M-H]-

587.29072

240.3

[M+NH4]+

606.33182

233.7

[M+K]+

627.26116

224.4

[M+H-H2O]+

571.29526

219.1

[M+HCOO]-

633.29620

232.3

[M+CH3COO]-

647.31185

235.4

[M+Na-2H]-

609.27267

229.4

[M]+

588.29745

225.0

[M]-

588.29855

225.0

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

Thiq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe