14120-80-0 (C31H33NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H33NO2/c1-2-30(33)34-31(26-12-4-3-5-13-26)19-22-32(23-20-31)21-18-29-27-14-8-6-10-24(27)16-17-25-11-7-9-15-28(25)29/h3-15,18H,2,16-17,19-23H2,1H3

InChIKey

GMTROEXNIRHMCS-UHFFFAOYSA-N

Compound name

[4-phenyl-1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]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]+	452.258406	218.1
[M+Na]+	474.240348	220.6
[M-H]-	450.243854	226.5
[M+NH4]+	469.284953	227.6
[M+K]+	490.214288	216.3
[M+H-H2O]+	434.248390	207.2
[M+HCOO]-	496.249331	229.5
[M+CH3COO]-	510.264981	223.6
[M+Na-2H]-	472.225796	217.9
[M]+	451.25058142	211.1
[M]-	451.25167858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.258406

218.1

[M+Na]+

474.240348

220.6

[M-H]-

450.243854

226.5

[M+NH4]+

469.284953

227.6

[M+K]+

490.214288

216.3

[M+H-H2O]+

434.248390

207.2

[M+HCOO]-

496.249331

229.5

[M+CH3COO]-

510.264981

223.6

[M+Na-2H]-

472.225796

217.9

[M]+

451.25058142

211.1

[M]-

451.25167858

211.1

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

14120-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe