PubChemLite - 63980-46-1 (C36H42N2O8)

Structural Information

Molecular Formula

SMILES

C=CCOC1=CC(=CC(=C1OCC=C)OCC=C)C(=O)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)OCC=C)OCC=C)OCC=C

InChI

InChI=1S/C36H42N2O8/c1-7-17-41-29-23-27(24-30(42-18-8-2)33(29)45-21-11-5)35(39)37-13-15-38(16-14-37)36(40)28-25-31(43-19-9-3)34(46-22-12-6)32(26-28)44-20-10-4/h7-12,23-26H,1-6,13-22H2

InChIKey

AZVOUNYRZMVGIH-UHFFFAOYSA-N

Compound name

[4-[3,4,5-tris(prop-2-enoxy)benzoyl]piperazin-1-yl]-[3,4,5-tris(prop-2-enoxy)phenyl]methanone

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]+	631.30138	252.6
[M+Na]+	653.28332	253.6
[M-H]-	629.28682	256.9
[M+NH4]+	648.32792	250.0
[M+K]+	669.25726	247.5
[M+H-H2O]+	613.29136	238.9
[M+HCOO]-	675.29230	264.1
[M+CH3COO]-	689.30795	269.1
[M+Na-2H]-	651.26877	243.3
[M]+	630.29355	259.9
[M]-	630.29465	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.30138

252.6

[M+Na]+

653.28332

253.6

[M-H]-

629.28682

256.9

[M+NH4]+

648.32792

250.0

[M+K]+

669.25726

247.5

[M+H-H2O]+

613.29136

238.9

[M+HCOO]-

675.29230

264.1

[M+CH3COO]-

689.30795

269.1

[M+Na-2H]-

651.26877

243.3

[M]+

630.29355

259.9

[M]-

630.29465

259.9

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

63980-46-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe