PubChemLite - 2-butanol deriv. 15 (C32H47N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1CCC(=C(C1)C(=O)NC(C)(C)C)CC(CCC2=C(C3=CC=CC=C3C=C2)C(=O)NC(C)(C)C)O

InChI

InChI=1S/C32H47N3O3/c1-21(2)35-18-17-24(27(20-35)29(37)33-31(3,4)5)19-25(36)16-15-23-14-13-22-11-9-10-12-26(22)28(23)30(38)34-32(6,7)8/h9-14,21,25,36H,15-20H2,1-8H3,(H,33,37)(H,34,38)

InChIKey

LQZRQBAANWHPBV-UHFFFAOYSA-N

Compound name

N-tert-butyl-4-[4-[1-(tert-butylcarbamoyl)naphthalen-2-yl]-2-hydroxybutyl]-1-propan-2-yl-3,6-dihydro-2H-pyridine-5-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]+	522.36904	233.1
[M+Na]+	544.35098	232.3
[M-H]-	520.35448	235.8
[M+NH4]+	539.39558	237.3
[M+K]+	560.32492	228.7
[M+H-H2O]+	504.35902	224.0
[M+HCOO]-	566.35996	241.0
[M+CH3COO]-	580.37561	255.4
[M+Na-2H]-	542.33643	229.4
[M]+	521.36121	232.3
[M]-	521.36231	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.36904

233.1

[M+Na]+

544.35098

232.3

[M-H]-

520.35448

235.8

[M+NH4]+

539.39558

237.3

[M+K]+

560.32492

228.7

[M+H-H2O]+

504.35902

224.0

[M+HCOO]-

566.35996

241.0

[M+CH3COO]-

580.37561

255.4

[M+Na-2H]-

542.33643

229.4

[M]+

521.36121

232.3

[M]-

521.36231

232.3

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

2-butanol deriv. 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe