PubChemLite - 2-butanol deriv. 7 (C29H37N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=CC=CC=C1NCC(CC2=C(C3=CC=CC=C3C=C2)C(=O)NC(C)(C)C)O

InChI

InChI=1S/C29H37N3O3/c1-28(2,3)31-26(34)23-13-9-10-14-24(23)30-18-21(33)17-20-16-15-19-11-7-8-12-22(19)25(20)27(35)32-29(4,5)6/h7-16,21,30,33H,17-18H2,1-6H3,(H,31,34)(H,32,35)

InChIKey

DCCYHSDAKRVVQV-UHFFFAOYSA-N

Compound name

N-tert-butyl-2-[3-[2-(tert-butylcarbamoyl)anilino]-2-hydroxypropyl]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]+	476.29076	219.0
[M+Na]+	498.27270	220.0
[M-H]-	474.27620	223.9
[M+NH4]+	493.31730	226.0
[M+K]+	514.24664	216.3
[M+H-H2O]+	458.28074	210.1
[M+HCOO]-	520.28168	234.1
[M+CH3COO]-	534.29733	246.5
[M+Na-2H]-	496.25815	220.5
[M]+	475.28293	218.9
[M]-	475.28403	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.29076

219.0

[M+Na]+

498.27270

220.0

[M-H]-

474.27620

223.9

[M+NH4]+

493.31730

226.0

[M+K]+

514.24664

216.3

[M+H-H2O]+

458.28074

210.1

[M+HCOO]-

520.28168

234.1

[M+CH3COO]-

534.29733

246.5

[M+Na-2H]-

496.25815

220.5

[M]+

475.28293

218.9

[M]-

475.28403

218.9

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

2-butanol deriv. 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe