PubChemLite - 20541-83-7 (C31H37ClN2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCOCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C31H37ClN2O6/c1-36-27-21-25(22-28(37-2)30(27)38-3)31(35)40-20-19-39-18-17-33-13-15-34(16-14-33)29(23-7-5-4-6-8-23)24-9-11-26(32)12-10-24/h4-12,21-22,29H,13-20H2,1-3H3

InChIKey

DTBRWRUNMBOOFG-UHFFFAOYSA-N

Compound name

2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl 3,4,5-trimethoxybenzoate

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]+	569.24128	236.9
[M+Na]+	591.22322	238.7
[M-H]-	567.22672	244.7
[M+NH4]+	586.26782	237.4
[M+K]+	607.19716	234.2
[M+H-H2O]+	551.23126	222.6
[M+HCOO]-	613.23220	245.2
[M+CH3COO]-	627.24785	251.9
[M+Na-2H]-	589.20867	232.3
[M]+	568.23345	243.3
[M]-	568.23455	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.24128

236.9

[M+Na]+

591.22322

238.7

[M-H]-

567.22672

244.7

[M+NH4]+

586.26782

237.4

[M+K]+

607.19716

234.2

[M+H-H2O]+

551.23126

222.6

[M+HCOO]-

613.23220

245.2

[M+CH3COO]-

627.24785

251.9

[M+Na-2H]-

589.20867

232.3

[M]+

568.23345

243.3

[M]-

568.23455

243.3

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

20541-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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