PubChemLite - Difebarbamate (C28H42N4O9)

Structural Information

Molecular Formula

SMILES

CCCCOCC(CN1C(=O)C(C(=O)N(C1=O)CC(COCCCC)OC(=O)N)(CC)C2=CC=CC=C2)OC(=O)N

InChI

InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)

InChIKey

GJJRIOLBUILIGK-UHFFFAOYSA-N

Compound name

[1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate

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]+	579.30245	233.5
[M+Na]+	601.28439	233.1
[M-H]-	577.28789	234.3
[M+NH4]+	596.32899	234.4
[M+K]+	617.25833	233.0
[M+H-H2O]+	561.29243	223.3
[M+HCOO]-	623.29337	245.5
[M+CH3COO]-	637.30902	262.7
[M+Na-2H]-	599.26984	226.7
[M]+	578.29462	239.9
[M]-	578.29572	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.30245

233.5

[M+Na]+

601.28439

233.1

[M-H]-

577.28789

234.3

[M+NH4]+

596.32899

234.4

[M+K]+

617.25833

233.0

[M+H-H2O]+

561.29243

223.3

[M+HCOO]-

623.29337

245.5

[M+CH3COO]-

637.30902

262.7

[M+Na-2H]-

599.26984

226.7

[M]+

578.29462

239.9

[M]-

578.29572

239.9

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

Difebarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe