PubChemLite - 129230-06-4 (C31H43N3O10)

Structural Information

Molecular Formula

SMILES

CC(C)CCNC(=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/c1-19(2)9-10-32-31(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

DFMYYPWUKJDYRZ-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3-methylbutyl)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	245.1
[M+Na]+	640.28408	252.4
[M+NH4]+	635.32868	244.4
[M+K]+	656.25802	250.6
[M-H]-	616.28758	245.5
[M+Na-2H]-	638.26953	245.4
[M]+	617.29431	245.5
[M]-	617.29541	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.30214

245.1

[M+Na]+

640.28408

252.4

[M+NH4]+

635.32868

244.4

[M+K]+

656.25802

250.6

[M-H]-

616.28758

245.5

[M+Na-2H]-

638.26953

245.4

[M]+

617.29431

245.5

[M]-

617.29541

245.5

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

129230-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe