PubChemLite - 142776-95-2 (C42H62N4O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)OC)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)CN(C2=O)CC3=CC=CC=C3

InChI

InChI=1S/C42H62N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-36(47)43-33-27-28-35(52-5)34(29-33)44-40(50)38(39(49)42(2,3)4)46-37(48)31-45(41(46)51)30-32-24-21-20-22-25-32/h20-22,24-25,27-29,38H,6-19,23,26,30-31H2,1-5H3,(H,43,47)(H,44,50)

InChIKey

KHSLUUMZDCBMJF-UHFFFAOYSA-N

Compound name

N-[3-[[2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methoxyphenyl]octadecanamide

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]+	719.47418	281.8
[M+Na]+	741.45612	276.6
[M-H]-	717.45962	285.5
[M+NH4]+	736.50072	277.0
[M+K]+	757.43006	272.1
[M+H-H2O]+	701.46416	269.3
[M+HCOO]-	763.46510	291.5
[M+CH3COO]-	777.48075	291.4
[M+Na-2H]-	739.44157	270.4
[M]+	718.46635	288.8
[M]-	718.46745	288.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.47418

281.8

[M+Na]+

741.45612

276.6

[M-H]-

717.45962

285.5

[M+NH4]+

736.50072

277.0

[M+K]+

757.43006

272.1

[M+H-H2O]+

701.46416

269.3

[M+HCOO]-

763.46510

291.5

[M+CH3COO]-

777.48075

291.4

[M+Na-2H]-

739.44157

270.4

[M]+

718.46635

288.8

[M]-

718.46745

288.8

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

142776-95-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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