PubChemLite - Ec 403-990-6 (C41H50ClN3O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C2=CC=C(C=C2)OC)N3C(=O)C(N(C3=O)CC4=CC=CC=C4)OCC

InChI

InChI=1S/C41H50ClN3O8/c1-4-6-7-8-9-10-11-12-13-17-26-53-40(49)31-22-25-33(42)34(27-31)43-37(47)35(36(46)30-20-23-32(51-3)24-21-30)45-38(48)39(52-5-2)44(41(45)50)28-29-18-15-14-16-19-29/h14-16,18-25,27,35,39H,4-13,17,26,28H2,1-3H3,(H,43,47)

InChIKey

XLCGXWPXVZVBTA-UHFFFAOYSA-N

Compound name

dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]-4-chlorobenzoate

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]+	748.33588	279.0
[M+Na]+	770.31782	277.5
[M-H]-	746.32132	287.0
[M+NH4]+	765.36242	273.7
[M+K]+	786.29176	272.9
[M+H-H2O]+	730.32586	265.7
[M+HCOO]-	792.32680	286.5
[M+CH3COO]-	806.34245	289.2
[M+Na-2H]-	768.30327	266.8
[M]+	747.32805	290.1
[M]-	747.32915	290.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.33588

279.0

[M+Na]+

770.31782

277.5

[M-H]-

746.32132

287.0

[M+NH4]+

765.36242

273.7

[M+K]+

786.29176

272.9

[M+H-H2O]+

730.32586

265.7

[M+HCOO]-

792.32680

286.5

[M+CH3COO]-

806.34245

289.2

[M+Na-2H]-

768.30327

266.8

[M]+

747.32805

290.1

[M]-

747.32915

290.1

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

Ec 403-990-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe