PubChemLite - Dibac4(3) (C27H40N4O6)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)/C=C/C=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC

InChI

InChI=1S/C27H40N4O6/c1-5-9-16-28-22(32)20(23(33)29(26(28)36)17-10-6-2)14-13-15-21-24(34)30(18-11-7-3)27(37)31(25(21)35)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3/b14-13+

InChIKey

ATJCYSYHWGQAET-BUHFOSPRSA-N

Compound name

1,3-dibutyl-5-[(E)-3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)prop-2-enylidene]-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]+	517.30208	231.1
[M+Na]+	539.28402	238.7
[M+NH4]+	534.32862	229.9
[M+K]+	555.25796	233.1
[M-H]-	515.28752	227.7
[M+Na-2H]-	537.26947	226.5
[M]+	516.29425	230.3
[M]-	516.29535	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.30208

231.1

[M+Na]+

539.28402

238.7

[M+NH4]+

534.32862

229.9

[M+K]+

555.25796

233.1

[M-H]-

515.28752

227.7

[M+Na-2H]-

537.26947

226.5

[M]+

516.29425

230.3

[M]-

516.29535

230.3

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

Dibac4(3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe