PubChemLite - 14170-89-9 (C32H35NO2)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1(CCN(CC1)CCC=C2C3=CC=CC=C3CCC4=CC=CC=C42)C5=CC=CC=C5

InChI

InChI=1S/C32H35NO2/c1-2-31(34)35-32(27-13-4-3-5-14-27)20-23-33(24-21-32)22-10-17-30-28-15-8-6-11-25(28)18-19-26-12-7-9-16-29(26)30/h3-9,11-17H,2,10,18-24H2,1H3

InChIKey

CXVRONBBYNGKBE-UHFFFAOYSA-N

Compound name

[4-phenyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-4-yl] propanoate

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]+	466.27406	222.3
[M+Na]+	488.25600	224.2
[M-H]-	464.25950	230.4
[M+NH4]+	483.30060	231.1
[M+K]+	504.22994	219.8
[M+H-H2O]+	448.26404	211.1
[M+HCOO]-	510.26498	233.3
[M+CH3COO]-	524.28063	227.3
[M+Na-2H]-	486.24145	221.5
[M]+	465.26623	215.4
[M]-	465.26733	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.27406

222.3

[M+Na]+

488.25600

224.2

[M-H]-

464.25950

230.4

[M+NH4]+

483.30060

231.1

[M+K]+

504.22994

219.8

[M+H-H2O]+

448.26404

211.1

[M+HCOO]-

510.26498

233.3

[M+CH3COO]-

524.28063

227.3

[M+Na-2H]-

486.24145

221.5

[M]+

465.26623

215.4

[M]-

465.26733

215.4

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

14170-89-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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