PubChemLite - Schembl13917398 (C22H24FN7O6)

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)NCCO)C

InChI

InChI=1S/C22H24FN7O6/c1-22(2)21-27-15(16(32)20(35)29(21)6-8-36-22)18(33)25-10-12-3-4-13(23)9-14(12)30-11-26-17(28-30)19(34)24-5-7-31/h3-4,9,11,31-32H,5-8,10H2,1-2H3,(H,24,34)(H,25,33)

InChIKey

KYRNMNKGFRSMFH-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-[3-(2-hydroxyethylcarbamoyl)-1,2,4-triazol-1-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]+	502.18450	216.3
[M+Na]+	524.16644	223.4
[M-H]-	500.16994	218.8
[M+NH4]+	519.21104	217.5
[M+K]+	540.14038	219.4
[M+H-H2O]+	484.17448	204.4
[M+HCOO]-	546.17542	226.6
[M+CH3COO]-	560.19107	243.0
[M+Na-2H]-	522.15189	216.4
[M]+	501.17667	217.8
[M]-	501.17777	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18450

216.3

[M+Na]+

524.16644

223.4

[M-H]-

500.16994

218.8

[M+NH4]+

519.21104

217.5

[M+K]+

540.14038

219.4

[M+H-H2O]+

484.17448

204.4

[M+HCOO]-

546.17542

226.6

[M+CH3COO]-

560.19107

243.0

[M+Na-2H]-

522.15189

216.4

[M]+

501.17667

217.8

[M]-

501.17777

217.8

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

Schembl13917398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe