PubChemLite - Schembl13917236 (C19H23FN3O7P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C1=C(C=CC(=C1)F)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O)O

InChI

InChI=1S/C19H23FN3O7P/c1-4-30-31(27,28)13-9-12(20)6-5-11(13)10-21-16(25)14-15(24)17(26)23-7-8-29-19(2,3)18(23)22-14/h5-6,9,24H,4,7-8,10H2,1-3H3,(H,21,25)(H,27,28)

InChIKey

BYGUCWTVVRQCRT-UHFFFAOYSA-N

Compound name

ethoxy-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]phosphinic acid

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]+	456.13304	205.1
[M+Na]+	478.11498	212.0
[M-H]-	454.11848	206.0
[M+NH4]+	473.15958	211.4
[M+K]+	494.08892	210.7
[M+H-H2O]+	438.12302	192.9
[M+HCOO]-	500.12396	221.6
[M+CH3COO]-	514.13961	232.2
[M+Na-2H]-	476.10043	205.8
[M]+	455.12521	208.0
[M]-	455.12631	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.13304

205.1

[M+Na]+

478.11498

212.0

[M-H]-

454.11848

206.0

[M+NH4]+

473.15958

211.4

[M+K]+

494.08892

210.7

[M+H-H2O]+

438.12302

192.9

[M+HCOO]-

500.12396

221.6

[M+CH3COO]-

514.13961

232.2

[M+Na-2H]-

476.10043

205.8

[M]+

455.12521

208.0

[M]-

455.12631

208.0

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

Schembl13917236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe