PubChemLite - Chembl3099462 (C31H37N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=C(C=C1)C2=C(C(=CC(=C2)NC(=O)NC3=CC=C(C=C3)OCCCN4CCOCC4)OC)OC)OC

InChI

InChI=1S/C31H37N3O7/c1-21(35)26-11-6-22(18-28(26)37-2)27-19-24(20-29(38-3)30(27)39-4)33-31(36)32-23-7-9-25(10-8-23)41-15-5-12-34-13-16-40-17-14-34/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,33,36)

InChIKey

ILQUOUXLZAXLDK-UHFFFAOYSA-N

Compound name

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea

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]+	564.27038	238.8
[M+Na]+	586.25232	239.3
[M-H]-	562.25582	249.2
[M+NH4]+	581.29692	238.1
[M+K]+	602.22626	238.1
[M+H-H2O]+	546.26036	224.6
[M+HCOO]-	608.26130	254.4
[M+CH3COO]-	622.27695	260.0
[M+Na-2H]-	584.23777	235.9
[M]+	563.26255	242.8
[M]-	563.26365	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.27038

238.8

[M+Na]+

586.25232

239.3

[M-H]-

562.25582

249.2

[M+NH4]+

581.29692

238.1

[M+K]+

602.22626

238.1

[M+H-H2O]+

546.26036

224.6

[M+HCOO]-

608.26130

254.4

[M+CH3COO]-

622.27695

260.0

[M+Na-2H]-

584.23777

235.9

[M]+

563.26255

242.8

[M]-

563.26365

242.8

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

Chembl3099462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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