PubChemLite - [4-[(5-oxo-4h-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate (C23H33N5O8)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)CC3=NOC(=O)N3

InChI

InChI=1S/C23H33N5O8/c1-6-27(7-2)23(31)35-14-16-12-26(13-19-24-22(30)36-25-19)8-9-28(16)21(29)15-10-17(32-3)20(34-5)18(11-15)33-4/h10-11,16H,6-9,12-14H2,1-5H3,(H,24,25,30)

InChIKey

IYWZYNICHQZDSZ-UHFFFAOYSA-N

Compound name

[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate

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]+	508.24018	218.0
[M+Na]+	530.22212	221.6
[M-H]-	506.22562	223.3
[M+NH4]+	525.26672	218.7
[M+K]+	546.19606	221.6
[M+H-H2O]+	490.23016	206.4
[M+HCOO]-	552.23110	230.8
[M+CH3COO]-	566.24675	245.0
[M+Na-2H]-	528.20757	213.2
[M]+	507.23235	225.4
[M]-	507.23345	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.24018

218.0

[M+Na]+

530.22212

221.6

[M-H]-

506.22562

223.3

[M+NH4]+

525.26672

218.7

[M+K]+

546.19606

221.6

[M+H-H2O]+

490.23016

206.4

[M+HCOO]-

552.23110

230.8

[M+CH3COO]-

566.24675

245.0

[M+Na-2H]-

528.20757

213.2

[M]+

507.23235

225.4

[M]-

507.23345

225.4

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

[4-[(5-oxo-4h-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl n,n-diethylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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