PubChemLite - 7-hydroxy-n-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (C29H41N3O3)

Structural Information

Molecular Formula

SMILES

CCC(C)C(CN1CCC(C(C1)C)(C)C2=CC(=CC=C2)O)NC(=O)C3CC4=C(CN3)C=C(C=C4)O

InChI

InChI=1S/C29H41N3O3/c1-5-19(2)27(31-28(35)26-14-21-9-10-25(34)13-22(21)16-30-26)18-32-12-11-29(4,20(3)17-32)23-7-6-8-24(33)15-23/h6-10,13,15,19-20,26-27,30,33-34H,5,11-12,14,16-18H2,1-4H3,(H,31,35)

InChIKey

TVSAIJHIWGSNAM-UHFFFAOYSA-N

Compound name

7-hydroxy-N-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-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]+	480.32208	221.3
[M+Na]+	502.30402	221.1
[M-H]-	478.30752	222.8
[M+NH4]+	497.34862	226.0
[M+K]+	518.27796	215.1
[M+H-H2O]+	462.31206	210.6
[M+HCOO]-	524.31300	225.7
[M+CH3COO]-	538.32865	238.9
[M+Na-2H]-	500.28947	216.2
[M]+	479.31425	213.4
[M]-	479.31535	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.32208

221.3

[M+Na]+

502.30402

221.1

[M-H]-

478.30752

222.8

[M+NH4]+

497.34862

226.0

[M+K]+

518.27796

215.1

[M+H-H2O]+

462.31206

210.6

[M+HCOO]-

524.31300

225.7

[M+CH3COO]-

538.32865

238.9

[M+Na-2H]-

500.28947

216.2

[M]+

479.31425

213.4

[M]-

479.31535

213.4

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

7-hydroxy-n-[1-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe