PubChemLite - Mg 28229 hydrochloride (C29H32N2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)C(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C29H32N2O4/c1-22(24-9-10-26-21-27(34-2)12-11-25(26)20-24)29(33)35-19-18-30-14-16-31(17-15-30)28(32)13-8-23-6-4-3-5-7-23/h3-13,20-22H,14-19H2,1-2H3/b13-8+/t22-/m0/s1

InChIKey

KMVINHHZKAHOLR-SYZXBLONSA-N

Compound name

2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

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	218.2
[M+Na]+	495.22542	219.5
[M-H]-	471.22892	223.5
[M+NH4]+	490.27002	222.7
[M+K]+	511.19936	213.9
[M+H-H2O]+	455.23346	205.2
[M+HCOO]-	517.23440	229.3
[M+CH3COO]-	531.25005	236.6
[M+Na-2H]-	493.21087	215.5
[M]+	472.23565	217.2
[M]-	472.23675	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.24348

218.2

[M+Na]+

495.22542

219.5

[M-H]-

471.22892

223.5

[M+NH4]+

490.27002

222.7

[M+K]+

511.19936

213.9

[M+H-H2O]+

455.23346

205.2

[M+HCOO]-

517.23440

229.3

[M+CH3COO]-

531.25005

236.6

[M+Na-2H]-

493.21087

215.5

[M]+

472.23565

217.2

[M]-

472.23675

217.2

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

Mg 28229 hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe