PubChemLite - 110427-52-6 (C33H38N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C(=O)C(N(C1=O)CC(CN2CCN(CC2)CC3=CC=CC=C3)O)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H38N4O5/c1-2-42-30(39)25-36-31(40)33(27-14-8-4-9-15-27,28-16-10-5-11-17-28)37(32(36)41)24-29(38)23-35-20-18-34(19-21-35)22-26-12-6-3-7-13-26/h3-17,29,38H,2,18-25H2,1H3

InChIKey

KYFVYKZHIGBKEW-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-2,5-dioxo-4,4-diphenylimidazolidin-1-yl]acetate

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]+	571.29152	238.2
[M+Na]+	593.27346	238.6
[M-H]-	569.27696	245.4
[M+NH4]+	588.31806	237.3
[M+K]+	609.24740	232.4
[M+H-H2O]+	553.28150	223.1
[M+HCOO]-	615.28244	245.5
[M+CH3COO]-	629.29809	250.5
[M+Na-2H]-	591.25891	231.3
[M]+	570.28369	234.9
[M]-	570.28479	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.29152

238.2

[M+Na]+

593.27346

238.6

[M-H]-

569.27696

245.4

[M+NH4]+

588.31806

237.3

[M+K]+

609.24740

232.4

[M+H-H2O]+

553.28150

223.1

[M+HCOO]-

615.28244

245.5

[M+CH3COO]-

629.29809

250.5

[M+Na-2H]-

591.25891

231.3

[M]+

570.28369

234.9

[M]-

570.28479

234.9

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

110427-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe