PubChemLite - 2-butanol deriv. 20 (C34H46N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)CCC(CC2=C(C3=CC=CC=C3C=C2)C(=O)NC(C)(C)C)O)C(=O)NC(C)(C)C

InChI

InChI=1S/C34H46N2O3/c1-32(2,3)25-18-16-23(28(21-25)30(38)35-33(4,5)6)17-19-26(37)20-24-15-14-22-12-10-11-13-27(22)29(24)31(39)36-34(7,8)9/h10-16,18,21,26,37H,17,19-20H2,1-9H3,(H,35,38)(H,36,39)

InChIKey

UKBXETHUEAFLAY-UHFFFAOYSA-N

Compound name

N-tert-butyl-2-[4-[4-tert-butyl-2-(tert-butylcarbamoyl)phenyl]-2-hydroxybutyl]naphthalene-1-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]+	531.35808	235.5
[M+Na]+	553.34002	236.4
[M-H]-	529.34352	240.2
[M+NH4]+	548.38462	241.1
[M+K]+	569.31396	232.7
[M+H-H2O]+	513.34806	227.0
[M+HCOO]-	575.34900	246.2
[M+CH3COO]-	589.36465	256.6
[M+Na-2H]-	551.32547	234.7
[M]+	530.35025	237.6
[M]-	530.35135	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.35808

235.5

[M+Na]+

553.34002

236.4

[M-H]-

529.34352

240.2

[M+NH4]+

548.38462

241.1

[M+K]+

569.31396

232.7

[M+H-H2O]+

513.34806

227.0

[M+HCOO]-

575.34900

246.2

[M+CH3COO]-

589.36465

256.6

[M+Na-2H]-

551.32547

234.7

[M]+

530.35025

237.6

[M]-

530.35135

237.6

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

2-butanol deriv. 20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe