PubChemLite - 83409-17-0 (C33H38N4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2CCN(CC2)C(=O)C(C(C)C)N3C(=NC4=CC=CC=C4C3=O)C5=CC(=C(C(=C5)OC)OC)OC

InChI

InChI=1S/C33H38N4O5/c1-21(2)29(33(39)36-17-15-35(16-18-36)24-13-11-22(3)12-14-24)37-31(34-26-10-8-7-9-25(26)32(37)38)23-19-27(40-4)30(42-6)28(20-23)41-5/h7-14,19-21,29H,15-18H2,1-6H3

InChIKey

JIEJNIAVAWUPLC-UHFFFAOYSA-N

Compound name

3-[3-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxobutan-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]+	571.29152	243.8
[M+Na]+	593.27346	247.5
[M-H]-	569.27696	250.8
[M+NH4]+	588.31806	241.6
[M+K]+	609.24740	242.1
[M+H-H2O]+	553.28150	228.0
[M+HCOO]-	615.28244	251.1
[M+CH3COO]-	629.29809	259.8
[M+Na-2H]-	591.25891	238.2
[M]+	570.28369	246.1
[M]-	570.28479	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.29152

243.8

[M+Na]+

593.27346

247.5

[M-H]-

569.27696

250.8

[M+NH4]+

588.31806

241.6

[M+K]+

609.24740

242.1

[M+H-H2O]+

553.28150

228.0

[M+HCOO]-

615.28244

251.1

[M+CH3COO]-

629.29809

259.8

[M+Na-2H]-

591.25891

238.2

[M]+

570.28369

246.1

[M]-

570.28479

246.1

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

83409-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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