PubChemLite - 899937-47-4 (C28H25ClN4O6)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CCCN3C(=O)C4=CC=CC=C4N(C3=O)CC(=O)NC5=CC(=CC=C5)Cl

InChI

InChI=1S/C28H25ClN4O6/c29-19-5-3-6-20(14-19)31-26(35)16-33-22-8-2-1-7-21(22)27(36)32(28(33)37)12-4-9-25(34)30-15-18-10-11-23-24(13-18)39-17-38-23/h1-3,5-8,10-11,13-14H,4,9,12,15-17H2,(H,30,34)(H,31,35)

InChIKey

AVCWUERYLDROHZ-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

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]+	549.15352	231.0
[M+Na]+	571.13546	237.6
[M-H]-	547.13896	241.1
[M+NH4]+	566.18006	233.6
[M+K]+	587.10940	233.7
[M+H-H2O]+	531.14350	219.5
[M+HCOO]-	593.14444	242.6
[M+CH3COO]-	607.16009	237.6
[M+Na-2H]-	569.12091	231.6
[M]+	548.14569	238.8
[M]-	548.14679	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15352

231.0

[M+Na]+

571.13546

237.6

[M-H]-

547.13896

241.1

[M+NH4]+

566.18006

233.6

[M+K]+

587.10940

233.7

[M+H-H2O]+

531.14350

219.5

[M+HCOO]-

593.14444

242.6

[M+CH3COO]-

607.16009

237.6

[M+Na-2H]-

569.12091

231.6

[M]+

548.14569

238.8

[M]-

548.14679

238.8

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

899937-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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