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	221.3
[M+Na]+	494.20144	227.4
[M-H]-	470.20494	226.7
[M+NH4]+	489.24604	224.8
[M+K]+	510.17538	216.9
[M+H-H2O]+	454.20948	204.5
[M+HCOO]-	516.21042	230.8
[M+CH3COO]-	530.22607	226.2
[M+Na-2H]-	492.18689	218.6
[M]+	471.21167	214.9
[M]-	471.21277	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.21950

221.3

[M+Na]+

494.20144

227.4

[M-H]-

470.20494

226.7

[M+NH4]+

489.24604

224.8

[M+K]+

510.17538

216.9

[M+H-H2O]+

454.20948

204.5

[M+HCOO]-

516.21042

230.8

[M+CH3COO]-

530.22607

226.2

[M+Na-2H]-

492.18689

218.6

[M]+

471.21167

214.9

[M]-

471.21277

214.9

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

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