PubChemLite - Brn 4624289 (C32H36N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C32H36N4O5/c1-21(2)28(32(38)35-17-15-34(16-18-35)23-11-7-6-8-12-23)36-30(33-25-14-10-9-13-24(25)31(36)37)22-19-26(39-3)29(41-5)27(20-22)40-4/h6-14,19-21,28H,15-18H2,1-5H3

InChIKey

AFMCHEBNOPDLAL-UHFFFAOYSA-N

Compound name

3-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-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]+	557.27583	238.8
[M+Na]+	579.25777	242.1
[M-H]-	555.26127	245.6
[M+NH4]+	574.30237	236.9
[M+K]+	595.23171	236.7
[M+H-H2O]+	539.26581	222.9
[M+HCOO]-	601.26675	246.5
[M+CH3COO]-	615.28240	255.8
[M+Na-2H]-	577.24322	234.5
[M]+	556.26800	240.4
[M]-	556.26910	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.27583

238.8

[M+Na]+

579.25777

242.1

[M-H]-

555.26127

245.6

[M+NH4]+

574.30237

236.9

[M+K]+

595.23171

236.7

[M+H-H2O]+

539.26581

222.9

[M+HCOO]-

601.26675

246.5

[M+CH3COO]-

615.28240

255.8

[M+Na-2H]-

577.24322

234.5

[M]+

556.26800

240.4

[M]-

556.26910

240.4

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

Brn 4624289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe