PubChemLite - 111285-72-4 (C39H46ClN3O7)

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)CN(C3=O)CC4=CC=CC=C4

InChI

InChI=1S/C39H46ClN3O7/c1-3-4-5-6-7-8-9-10-11-15-24-50-38(47)30-20-23-32(40)33(25-30)41-37(46)35(36(45)29-18-21-31(49-2)22-19-29)43-34(44)27-42(39(43)48)26-28-16-13-12-14-17-28/h12-14,16-23,25,35H,3-11,15,24,26-27H2,1-2H3,(H,41,46)

InChIKey

SXILFPZERNFVLT-UHFFFAOYSA-N

Compound name

dodecyl 3-[[2-(3-benzyl-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]+	704.30968	269.8
[M+Na]+	726.29162	268.8
[M-H]-	702.29512	277.8
[M+NH4]+	721.33622	266.2
[M+K]+	742.26556	263.3
[M+H-H2O]+	686.29966	256.6
[M+HCOO]-	748.30060	277.8
[M+CH3COO]-	762.31625	280.6
[M+Na-2H]-	724.27707	258.6
[M]+	703.30185	278.6
[M]-	703.30295	278.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.30968

269.8

[M+Na]+

726.29162

268.8

[M-H]-

702.29512

277.8

[M+NH4]+

721.33622

266.2

[M+K]+

742.26556

263.3

[M+H-H2O]+

686.29966

256.6

[M+HCOO]-

748.30060

277.8

[M+CH3COO]-

762.31625

280.6

[M+Na-2H]-

724.27707

258.6

[M]+

703.30185

278.6

[M]-

703.30295

278.6

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

111285-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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