PubChemLite - Sr 44541 a (C34H35Cl2NO3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCC(COC(=O)COC3=C(C=C(C=C3)Cl)Cl)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C34H35Cl2NO3/c35-29-13-14-33(32(36)22-29)39-24-34(38)40-23-28(31-12-6-10-27-9-4-5-11-30(27)31)17-20-37-18-15-26(16-19-37)21-25-7-2-1-3-8-25/h1-14,22,26,28H,15-21,23-24H2

InChIKey

VQZASOGWOXEXLV-UHFFFAOYSA-N

Compound name

[4-(4-benzylpiperidin-1-yl)-2-naphthalen-1-ylbutyl] 2-(2,4-dichlorophenoxy)acetate

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]+	576.20668	239.9
[M+Na]+	598.18862	242.1
[M-H]-	574.19212	248.0
[M+NH4]+	593.23322	242.8
[M+K]+	614.16256	233.5
[M+H-H2O]+	558.19666	226.2
[M+HCOO]-	620.19760	242.6
[M+CH3COO]-	634.21325	243.5
[M+Na-2H]-	596.17407	235.7
[M]+	575.19885	242.6
[M]-	575.19995	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.20668

239.9

[M+Na]+

598.18862

242.1

[M-H]-

574.19212

248.0

[M+NH4]+

593.23322

242.8

[M+K]+

614.16256

233.5

[M+H-H2O]+

558.19666

226.2

[M+HCOO]-

620.19760

242.6

[M+CH3COO]-

634.21325

243.5

[M+Na-2H]-

596.17407

235.7

[M]+

575.19885

242.6

[M]-

575.19995

242.6

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

Sr 44541 a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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