PubChemLite - Brn 0592284 (C29H32N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=C4)O

InChI

InChI=1S/C29H32N2O4/c1-34-27-12-7-23(8-13-27)9-16-29(33)24-10-14-28(15-11-24)35-22-26(32)21-30-17-19-31(20-18-30)25-5-3-2-4-6-25/h2-16,26,32H,17-22H2,1H3/b16-9+

InChIKey

HDCVUXDCNMAFHW-CXUHLZMHSA-N

Compound name

(E)-1-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

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]+	473.24348	217.4
[M+Na]+	495.22542	218.0
[M-H]-	471.22892	223.6
[M+NH4]+	490.27002	219.7
[M+K]+	511.19936	211.7
[M+H-H2O]+	455.23346	203.6
[M+HCOO]-	517.23440	229.3
[M+CH3COO]-	531.25005	233.7
[M+Na-2H]-	493.21087	214.7
[M]+	472.23565	214.5
[M]-	472.23675	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.24348

217.4

[M+Na]+

495.22542

218.0

[M-H]-

471.22892

223.6

[M+NH4]+

490.27002

219.7

[M+K]+

511.19936

211.7

[M+H-H2O]+

455.23346

203.6

[M+HCOO]-

517.23440

229.3

[M+CH3COO]-

531.25005

233.7

[M+Na-2H]-

493.21087

214.7

[M]+

472.23565

214.5

[M]-

472.23675

214.5

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

Brn 0592284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe