PubChemLite - Ec 407-300-4 (C38H52ClN3O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(N(C2=O)CC3=CC=CC=C3)OCC

InChI

InChI=1S/C38H52ClN3O7/c1-6-8-9-10-11-12-13-14-15-19-24-49-36(46)28-22-23-29(39)30(25-28)40-33(44)31(32(43)38(3,4)5)42-34(45)35(48-7-2)41(37(42)47)26-27-20-17-16-18-21-27/h16-18,20-23,25,31,35H,6-15,19,24,26H2,1-5H3,(H,40,44)

InChIKey

JBTJAJPZXJDKOB-UHFFFAOYSA-N

Compound name

dodecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]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]+	698.35665	270.6
[M+Na]+	720.33859	269.8
[M-H]-	696.34209	275.8
[M+NH4]+	715.38319	268.4
[M+K]+	736.31253	265.1
[M+H-H2O]+	680.34663	259.8
[M+HCOO]-	742.34757	276.6
[M+CH3COO]-	756.36322	281.4
[M+Na-2H]-	718.32404	259.6
[M]+	697.34882	281.4
[M]-	697.34992	281.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.35665

270.6

[M+Na]+

720.33859

269.8

[M-H]-

696.34209

275.8

[M+NH4]+

715.38319

268.4

[M+K]+

736.31253

265.1

[M+H-H2O]+

680.34663

259.8

[M+HCOO]-

742.34757

276.6

[M+CH3COO]-

756.36322

281.4

[M+Na-2H]-

718.32404

259.6

[M]+

697.34882

281.4

[M]-

697.34992

281.4

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

Ec 407-300-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe