PubChemLite - Schembl13917239 (C20H19FN6O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)O)C

InChI

InChI=1S/C20H19FN6O6/c1-20(2)19-24-13(14(28)17(30)26(19)5-6-33-20)16(29)22-8-10-3-4-11(21)7-12(10)27-9-23-15(25-27)18(31)32/h3-4,7,9,28H,5-6,8H2,1-2H3,(H,22,29)(H,31,32)

InChIKey

LIMWPPUAFJIEPC-UHFFFAOYSA-N

Compound name

1-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]-1,2,4-triazole-3-carboxylic 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]+	459.14228	205.5
[M+Na]+	481.12422	214.5
[M-H]-	457.12772	208.2
[M+NH4]+	476.16882	208.7
[M+K]+	497.09816	210.4
[M+H-H2O]+	441.13226	194.0
[M+HCOO]-	503.13320	215.4
[M+CH3COO]-	517.14885	232.4
[M+Na-2H]-	479.10967	205.3
[M]+	458.13445	207.0
[M]-	458.13555	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14228

205.5

[M+Na]+

481.12422

214.5

[M-H]-

457.12772

208.2

[M+NH4]+

476.16882

208.7

[M+K]+

497.09816

210.4

[M+H-H2O]+

441.13226

194.0

[M+HCOO]-

503.13320

215.4

[M+CH3COO]-

517.14885

232.4

[M+Na-2H]-

479.10967

205.3

[M]+

458.13445

207.0

[M]-

458.13555

207.0

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

Schembl13917239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe