PubChemLite - Naxifylline (C18H24N4O3)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3C[C@H]4C[C@@H]3[C@H]5[C@@H]4O5

InChI

InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13-,14+/m1/s1

InChIKey

OQCJPFYWFGUHIN-GJKBLCTNSA-N

Compound name

8-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione

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]+	345.19212	191.9
[M+Na]+	367.17406	205.7
[M-H]-	343.17756	195.9
[M+NH4]+	362.21866	203.0
[M+K]+	383.14800	197.6
[M+H-H2O]+	327.18210	186.0
[M+HCOO]-	389.18304	205.4
[M+CH3COO]-	403.19869	201.7
[M+Na-2H]-	365.15951	188.7
[M]+	344.18429	200.9
[M]-	344.18539	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.19212

191.9

[M+Na]+

367.17406

205.7

[M-H]-

343.17756

195.9

[M+NH4]+

362.21866

203.0

[M+K]+

383.14800

197.6

[M+H-H2O]+

327.18210

186.0

[M+HCOO]-

389.18304

205.4

[M+CH3COO]-

403.19869

201.7

[M+Na-2H]-

365.15951

188.7

[M]+

344.18429

200.9

[M]-

344.18539

200.9

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

Naxifylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe