PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl (1-methylbutyl)carbamate (C31H43N3O10)

Structural Information

Molecular Formula

SMILES

CCCC(C)NC(=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/C31H43N3O10/c1-9-10-19(2)32-31(37)44-18-22-17-33(29(35)20-13-23(38-3)27(42-7)24(14-20)39-4)11-12-34(22)30(36)21-15-25(40-5)28(43-8)26(16-21)41-6/h13-16,19,22H,9-12,17-18H2,1-8H3,(H,32,37)

InChIKey

SGVUFQYRNRMBDS-UHFFFAOYSA-N

Compound name

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

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]+	618.30214	244.6
[M+Na]+	640.28408	245.3
[M-H]-	616.28758	250.5
[M+NH4]+	635.32868	242.9
[M+K]+	656.25802	246.9
[M+H-H2O]+	600.29212	232.0
[M+HCOO]-	662.29306	256.5
[M+CH3COO]-	676.30871	269.6
[M+Na-2H]-	638.26953	236.5
[M]+	617.29431	255.2
[M]-	617.29541	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.30214

244.6

[M+Na]+

640.28408

245.3

[M-H]-

616.28758

250.5

[M+NH4]+

635.32868

242.9

[M+K]+

656.25802

246.9

[M+H-H2O]+

600.29212

232.0

[M+HCOO]-

662.29306

256.5

[M+CH3COO]-

676.30871

269.6

[M+Na-2H]-

638.26953

236.5

[M]+

617.29431

255.2

[M]-

617.29541

255.2

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 (1-methylbutyl)carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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