PubChemLite - Chembl308930 (C31H41N3O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)N3CCCCC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C31H41N3O10/c1-38-23-14-20(15-24(39-2)27(23)42-5)29(35)33-12-13-34(22(18-33)19-44-31(37)32-10-8-7-9-11-32)30(36)21-16-25(40-3)28(43-6)26(17-21)41-4/h14-17,22H,7-13,18-19H2,1-6H3

InChIKey

LMTTXXOMMAPCJS-UHFFFAOYSA-N

Compound name

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

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]+	616.28648	242.8
[M+Na]+	638.26842	242.6
[M-H]-	614.27192	249.6
[M+NH4]+	633.31302	239.1
[M+K]+	654.24236	243.2
[M+H-H2O]+	598.27646	228.5
[M+HCOO]-	660.27740	249.9
[M+CH3COO]-	674.29305	263.7
[M+Na-2H]-	636.25387	234.7
[M]+	615.27865	248.0
[M]-	615.27975	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.28648

242.8

[M+Na]+

638.26842

242.6

[M-H]-

614.27192

249.6

[M+NH4]+

633.31302

239.1

[M+K]+

654.24236

243.2

[M+H-H2O]+

598.27646

228.5

[M+HCOO]-

660.27740

249.9

[M+CH3COO]-

674.29305

263.7

[M+Na-2H]-

636.25387

234.7

[M]+

615.27865

248.0

[M]-

615.27975

248.0

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

Chembl308930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe