PubChemLite - Brn 2926157 (C25H33N3O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)/C(=C/C1=CC(=C(C(=C1)OC)OC)OC)/NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C25H33N3O5/c1-6-28(7-2)14-13-26-25(30)20(27-24(29)19-11-9-8-10-12-19)15-18-16-21(31-3)23(33-5)22(17-18)32-4/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,26,30)(H,27,29)/b20-15-

InChIKey

JLFNYXMAGOZJGX-HKWRFOASSA-N

Compound name

N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

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]+	456.24931	213.9
[M+Na]+	478.23125	215.3
[M-H]-	454.23475	220.7
[M+NH4]+	473.27585	221.8
[M+K]+	494.20519	214.0
[M+H-H2O]+	438.23929	203.1
[M+HCOO]-	500.24023	236.5
[M+CH3COO]-	514.25588	245.6
[M+Na-2H]-	476.21670	211.3
[M]+	455.24148	219.8
[M]-	455.24258	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.24931

213.9

[M+Na]+

478.23125

215.3

[M-H]-

454.23475

220.7

[M+NH4]+

473.27585

221.8

[M+K]+

494.20519

214.0

[M+H-H2O]+

438.23929

203.1

[M+HCOO]-

500.24023

236.5

[M+CH3COO]-

514.25588

245.6

[M+Na-2H]-

476.21670

211.3

[M]+

455.24148

219.8

[M]-

455.24258

219.8

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

Brn 2926157

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe