PubChemLite - Brn 0503704 (C32H35NO2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)C2CCN(CC2)CCC=C3C4=CC=CC=C4CCC5=CC=CC=C53

InChI

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

InChIKey

BZORBFKGXSDKRY-UHFFFAOYSA-N

Compound name

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

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	220.4
[M+Na]+	488.25600	222.1
[M-H]-	464.25950	228.7
[M+NH4]+	483.30060	227.7
[M+K]+	504.22994	218.2
[M+H-H2O]+	448.26404	210.1
[M+HCOO]-	510.26498	231.5
[M+CH3COO]-	524.28063	225.5
[M+Na-2H]-	486.24145	218.4
[M]+	465.26623	213.8
[M]-	465.26733	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.27406

220.4

[M+Na]+

488.25600

222.1

[M-H]-

464.25950

228.7

[M+NH4]+

483.30060

227.7

[M+K]+

504.22994

218.2

[M+H-H2O]+

448.26404

210.1

[M+HCOO]-

510.26498

231.5

[M+CH3COO]-

524.28063

225.5

[M+Na-2H]-

486.24145

218.4

[M]+

465.26623

213.8

[M]-

465.26733

213.8

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

Brn 0503704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe