PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl butylcarbamate (C30H41N3O10)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C30H41N3O10/c1-8-9-10-31-30(36)43-18-21-17-32(28(34)19-13-22(37-2)26(41-6)23(14-19)38-3)11-12-33(21)29(35)20-15-24(39-4)27(42-7)25(16-20)40-5/h13-16,21H,8-12,17-18H2,1-7H3,(H,31,36)

InChIKey

KFLCKESTWZJUOI-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-butylcarbamate

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]+	604.28648	241.5
[M+Na]+	626.26842	242.9
[M-H]-	602.27192	247.5
[M+NH4]+	621.31302	240.4
[M+K]+	642.24236	243.9
[M+H-H2O]+	586.27646	228.6
[M+HCOO]-	648.27740	254.6
[M+CH3COO]-	662.29305	266.0
[M+Na-2H]-	624.25387	234.8
[M]+	603.27865	252.3
[M]-	603.27975	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.28648

241.5

[M+Na]+

626.26842

242.9

[M-H]-

602.27192

247.5

[M+NH4]+

621.31302

240.4

[M+K]+

642.24236

243.9

[M+H-H2O]+

586.27646

228.6

[M+HCOO]-

648.27740

254.6

[M+CH3COO]-

662.29305

266.0

[M+Na-2H]-

624.25387

234.8

[M]+

603.27865

252.3

[M]-

603.27975

252.3

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

(1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl butylcarbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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