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]+	443.208906	210.4
[M+Na]+	465.190848	218.6
[M-H]-	441.194354	213.6
[M+NH4]+	460.235453	215.1
[M+K]+	481.164788	211.8
[M+H-H2O]+	425.198890	197.8
[M+HCOO]-	487.199831	217.3
[M+CH3COO]-	501.215481	216.5
[M+Na-2H]-	463.176296	207.4
[M]+	442.20108142	208.5
[M]-	442.20217858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.208906

210.4

[M+Na]+

465.190848

218.6

[M-H]-

441.194354

213.6

[M+NH4]+

460.235453

215.1

[M+K]+

481.164788

211.8

[M+H-H2O]+

425.198890

197.8

[M+HCOO]-

487.199831

217.3

[M+CH3COO]-

501.215481

216.5

[M+Na-2H]-

463.176296

207.4

[M]+

442.20108142

208.5

[M]-

442.20217858

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