PubChemLite - Sec-butyl 4-[3-phenyl-7-(1-piperidyl)-1,8-naphthyridin-2-yl]piperazine-1-carboxylate (C28H35N5O2)

Structural Information

Molecular Formula

SMILES

CCC(C)OC(=O)N1CCN(CC1)C2=C(C=C3C=CC(=NC3=N2)N4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C28H35N5O2/c1-3-21(2)35-28(34)33-18-16-32(17-19-33)27-24(22-10-6-4-7-11-22)20-23-12-13-25(29-26(23)30-27)31-14-8-5-9-15-31/h4,6-7,10-13,20-21H,3,5,8-9,14-19H2,1-2H3

InChIKey

SFKYJVRYUQATHH-UHFFFAOYSA-N

Compound name

butan-2-yl 4-(3-phenyl-7-piperidin-1-yl-1,8-naphthyridin-2-yl)piperazine-1-carboxylate

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]+	474.28636	221.1
[M+Na]+	496.26830	221.8
[M-H]-	472.27180	224.8
[M+NH4]+	491.31290	220.9
[M+K]+	512.24224	214.3
[M+H-H2O]+	456.27634	204.6
[M+HCOO]-	518.27728	225.2
[M+CH3COO]-	532.29293	223.7
[M+Na-2H]-	494.25375	218.3
[M]+	473.27853	213.6
[M]-	473.27963	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.28636

221.1

[M+Na]+

496.26830

221.8

[M-H]-

472.27180

224.8

[M+NH4]+

491.31290

220.9

[M+K]+

512.24224

214.3

[M+H-H2O]+

456.27634

204.6

[M+HCOO]-

518.27728

225.2

[M+CH3COO]-

532.29293

223.7

[M+Na-2H]-

494.25375

218.3

[M]+

473.27853

213.6

[M]-

473.27963

213.6

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

Sec-butyl 4-[3-phenyl-7-(1-piperidyl)-1,8-naphthyridin-2-yl]piperazine-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe