PubChemLite - Ns00117257 (C23H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N2CC(CC(C2=N1)O)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F

InChI

InChI=1S/C23H27FN4O4/c1-13-17(23(31)28-12-16(29)11-19(30)22(28)25-13)6-9-27-7-4-14(5-8-27)21-18-3-2-15(24)10-20(18)32-26-21/h2-3,10,14,16,19,29-30H,4-9,11-12H2,1H3

InChIKey

AVFAVLATFVTKHI-UHFFFAOYSA-N

Compound name

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7,9-dihydroxy-2-methyl-6,7,8,9-tetrahydropyrido[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]+	443.20891	210.4
[M+Na]+	465.19085	218.6
[M-H]-	441.19435	213.6
[M+NH4]+	460.23545	215.1
[M+K]+	481.16479	211.8
[M+H-H2O]+	425.19889	197.8
[M+HCOO]-	487.19983	217.3
[M+CH3COO]-	501.21548	216.5
[M+Na-2H]-	463.17630	207.4
[M]+	442.20108	208.5
[M]-	442.20218	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20891

210.4

[M+Na]+

465.19085

218.6

[M-H]-

441.19435

213.6

[M+NH4]+

460.23545

215.1

[M+K]+

481.16479

211.8

[M+H-H2O]+

425.19889

197.8

[M+HCOO]-

487.19983

217.3

[M+CH3COO]-

501.21548

216.5

[M+Na-2H]-

463.17630

207.4

[M]+

442.20108

208.5

[M]-

442.20218

208.5

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

Ns00117257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe