PubChemLite - Schembl13917542 (C23H23FN4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1F)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C23H23FN4O4/c1-13-10-15(12-25-19(13)24)16-7-5-4-6-14(16)11-26-20(30)17-18(29)21(31)28-8-9-32-23(2,3)22(28)27-17/h4-7,10,12,29H,8-9,11H2,1-3H3,(H,26,30)

InChIKey

LMFAWFVORJHLLB-UHFFFAOYSA-N

Compound name

N-[[2-(6-fluoro-5-methylpyridin-3-yl)phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	439.17760	208.8
[M+Na]+	461.15954	218.0
[M-H]-	437.16304	214.1
[M+NH4]+	456.20414	214.6
[M+K]+	477.13348	212.8
[M+H-H2O]+	421.16758	195.7
[M+HCOO]-	483.16852	221.3
[M+CH3COO]-	497.18417	216.3
[M+Na-2H]-	459.14499	210.5
[M]+	438.16977	209.4
[M]-	438.17087	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17760

208.8

[M+Na]+

461.15954

218.0

[M-H]-

437.16304

214.1

[M+NH4]+

456.20414

214.6

[M+K]+

477.13348

212.8

[M+H-H2O]+

421.16758

195.7

[M+HCOO]-

483.16852

221.3

[M+CH3COO]-

497.18417

216.3

[M+Na-2H]-

459.14499

210.5

[M]+

438.16977

209.4

[M]-

438.17087

209.4

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

Schembl13917542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe