PubChemLite - 102395-70-0 (C35H40N2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CCN(CC1)C2=CC=C(C=C2)C(=O)CCCN3CCC(=CC3)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C35H40N2O3/c1-2-40-34(39)35(31-12-7-4-8-13-31)21-26-37(27-22-35)32-17-15-30(16-18-32)33(38)14-9-23-36-24-19-29(20-25-36)28-10-5-3-6-11-28/h3-8,10-13,15-19H,2,9,14,20-27H2,1H3

InChIKey

TZKLOSMKBJLQIO-UHFFFAOYSA-N

Compound name

ethyl 4-phenyl-1-[4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butanoyl]phenyl]piperidine-4-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]+	537.31118	237.4
[M+Na]+	559.29312	236.0
[M-H]-	535.29662	246.4
[M+NH4]+	554.33772	238.8
[M+K]+	575.26706	229.1
[M+H-H2O]+	519.30116	221.0
[M+HCOO]-	581.30210	246.5
[M+CH3COO]-	595.31775	240.0
[M+Na-2H]-	557.27857	232.8
[M]+	536.30335	231.1
[M]-	536.30445	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.31118

237.4

[M+Na]+

559.29312

236.0

[M-H]-

535.29662

246.4

[M+NH4]+

554.33772

238.8

[M+K]+

575.26706

229.1

[M+H-H2O]+

519.30116

221.0

[M+HCOO]-

581.30210

246.5

[M+CH3COO]-

595.31775

240.0

[M+Na-2H]-

557.27857

232.8

[M]+

536.30335

231.1

[M]-

536.30445

231.1

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

102395-70-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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