PubChemLite - N,n'-dilauryloxymethyl phenobarbital (C38H64N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOCN1C(=O)C(C(=O)N(C1=O)COCCCCCCCCCCCC)(CC)C2=CC=CC=C2

InChI

InChI=1S/C38H64N2O5/c1-4-7-9-11-13-15-17-19-21-26-30-44-32-39-35(41)38(6-3,34-28-24-23-25-29-34)36(42)40(37(39)43)33-45-31-27-22-20-18-16-14-12-10-8-5-2/h23-25,28-29H,4-22,26-27,30-33H2,1-3H3

InChIKey

BVDBOFQGOCRDII-UHFFFAOYSA-N

Compound name

1,3-bis(dodecoxymethyl)-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

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]+	629.48878	262.5
[M+Na]+	651.47072	260.9
[M-H]-	627.47422	261.9
[M+NH4]+	646.51532	263.2
[M+K]+	667.44466	254.1
[M+H-H2O]+	611.47876	249.8
[M+HCOO]-	673.47970	272.9
[M+CH3COO]-	687.49535	271.3
[M+Na-2H]-	649.45617	254.0
[M]+	628.48095	273.8
[M]-	628.48205	273.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.48878

262.5

[M+Na]+

651.47072

260.9

[M-H]-

627.47422

261.9

[M+NH4]+

646.51532

263.2

[M+K]+

667.44466

254.1

[M+H-H2O]+

611.47876

249.8

[M+HCOO]-

673.47970

272.9

[M+CH3COO]-

687.49535

271.3

[M+Na-2H]-

649.45617

254.0

[M]+

628.48095

273.8

[M]-

628.48205

273.8

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

N,n'-dilauryloxymethyl phenobarbital

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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