CID 134748

294882-33-0

Structural Information

Molecular Formula

C₂₁H₂₇NO₅

SMILES

CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)NC

InChI

InChI=1S/C21H27NO5/c1-6-21(22-2,16-10-8-7-9-11-16)14-27-20(23)15-12-17(24-3)19(26-5)18(13-15)25-4/h7-13,22H,6,14H2,1-5H3

InChIKey

ZFPDLGDYDUPYEZ-UHFFFAOYSA-N

Compound name

[2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 59
Patents: 373.18893 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	374.19621	190.1
[M+Na]+	396.17815	195.3
[M-H]-	372.18165	196.6
[M+NH4]+	391.22275	201.9
[M+K]+	412.15209	193.7
[M+H-H2O]+	356.18619	181.2
[M+HCOO]-	418.18713	211.7
[M+CH3COO]-	432.20278	221.6
[M+Na-2H]-	394.16360	192.7
[M]+	373.18838	197.3
[M]-	373.18948	197.3

Literature stripe

literature stripe

Patent stripe

patents stripe