PubChemLite - Ns00117587 (C24H30FN4O3)

Structural Information

Molecular Formula

SMILES

CC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=[N+](OC5=C4C=CC(=C5)F)O)C

InChI

InChI=1S/C24H30FN4O3/c1-15-4-3-10-28-23(15)26-16(2)19(24(28)30)9-13-27-11-7-17(8-12-27)22-20-6-5-18(25)14-21(20)32-29(22)31/h5-6,14-15,17,31H,3-4,7-13H2,1-2H3/q+1

InChIKey

OQVDRRZXNOKBIU-UHFFFAOYSA-N

Compound name

3-[2-[4-(6-fluoro-2-hydroxy-1,2-benzoxazol-2-ium-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-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]+	442.23748	214.8
[M+Na]+	464.21942	222.7
[M-H]-	440.22292	219.3
[M+NH4]+	459.26402	220.0
[M+K]+	480.19336	210.2
[M+H-H2O]+	424.22746	204.1
[M+HCOO]-	486.22840	222.2
[M+CH3COO]-	500.24405	224.4
[M+Na-2H]-	462.20487	214.1
[M]+	441.22965	212.1
[M]-	441.23075	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.23748

214.8

[M+Na]+

464.21942

222.7

[M-H]-

440.22292

219.3

[M+NH4]+

459.26402

220.0

[M+K]+

480.19336

210.2

[M+H-H2O]+

424.22746

204.1

[M+HCOO]-

486.22840

222.2

[M+CH3COO]-

500.24405

224.4

[M+Na-2H]-

462.20487

214.1

[M]+

441.22965

212.1

[M]-

441.23075

212.1

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

Ns00117587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe