PubChemLite - 14120-84-4 (C32H35NO3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CCN(CC1)CCC(=O)C2C3=CC=CC=C3CCC4=CC=CC=C24)C5=CC=CC=C5

InChI

InChI=1S/C32H35NO3/c1-2-36-31(35)32(26-12-4-3-5-13-26)19-22-33(23-20-32)21-18-29(34)30-27-14-8-6-10-24(27)16-17-25-11-7-9-15-28(25)30/h3-15,30H,2,16-23H2,1H3

InChIKey

OHGVAKUHRLZEBS-UHFFFAOYSA-N

Compound name

ethyl 1-[3-oxo-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]-4-phenylpiperidine-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]+	482.26898	223.6
[M+Na]+	504.25092	225.0
[M-H]-	480.25442	231.8
[M+NH4]+	499.29552	231.6
[M+K]+	520.22486	222.2
[M+H-H2O]+	464.25896	212.7
[M+HCOO]-	526.25990	233.8
[M+CH3COO]-	540.27555	228.4
[M+Na-2H]-	502.23637	222.2
[M]+	481.26115	217.8
[M]-	481.26225	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.26898

223.6

[M+Na]+

504.25092

225.0

[M-H]-

480.25442

231.8

[M+NH4]+

499.29552

231.6

[M+K]+

520.22486

222.2

[M+H-H2O]+

464.25896

212.7

[M+HCOO]-

526.25990

233.8

[M+CH3COO]-

540.27555

228.4

[M+Na-2H]-

502.23637

222.2

[M]+

481.26115

217.8

[M]-

481.26225

217.8

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

14120-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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