PubChemLite - Seganserin (C29H27F2N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

InChI

InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3

InChIKey

ZGUPMFYFHHSNFK-UHFFFAOYSA-N

Compound name

3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one

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]+	472.21950	220.0
[M+Na]+	494.20144	235.6
[M+NH4]+	489.24604	225.6
[M+K]+	510.17538	225.0
[M-H]-	470.20494	224.9
[M+Na-2H]-	492.18689	228.1
[M]+	471.21167	223.6
[M]-	471.21277	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.21950

220.0

[M+Na]+

494.20144

235.6

[M+NH4]+

489.24604

225.6

[M+K]+

510.17538

225.0

[M-H]-

470.20494

224.9

[M+Na-2H]-

492.18689

228.1

[M]+

471.21167

223.6

[M]-

471.21277

223.6

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

Seganserin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe