PubChemLite - 129230-02-0 (C31H43N3O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CNC(=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/c1-31(2,3)18-32-30(37)44-17-21-16-33(28(35)19-12-22(38-4)26(42-8)23(13-19)39-5)10-11-34(21)29(36)20-14-24(40-6)27(43-9)25(15-20)41-7/h12-15,21H,10-11,16-18H2,1-9H3,(H,32,37)

InChIKey

ZJUIACXULIBYQJ-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(2,2-dimethylpropyl)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]+	618.30214	245.0
[M+Na]+	640.28408	246.3
[M-H]-	616.28758	251.2
[M+NH4]+	635.32868	243.6
[M+K]+	656.25802	248.1
[M+H-H2O]+	600.29212	233.0
[M+HCOO]-	662.29306	256.3
[M+CH3COO]-	676.30871	268.7
[M+Na-2H]-	638.26953	239.6
[M]+	617.29431	255.6
[M]-	617.29541	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.30214

245.0

[M+Na]+

640.28408

246.3

[M-H]-

616.28758

251.2

[M+NH4]+

635.32868

243.6

[M+K]+

656.25802

248.1

[M+H-H2O]+

600.29212

233.0

[M+HCOO]-

662.29306

256.3

[M+CH3COO]-

676.30871

268.7

[M+Na-2H]-

638.26953

239.6

[M]+

617.29431

255.6

[M]-

617.29541

255.6

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

129230-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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