PubChemLite - Schembl5013851 (C22H24FN7O5)

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)N(C)C)C

InChI

InChI=1S/C22H24FN7O5/c1-22(2)21-26-15(16(31)19(33)29(21)7-8-35-22)18(32)24-10-12-5-6-13(23)9-14(12)30-11-25-17(27-30)20(34)28(3)4/h5-6,9,11,31H,7-8,10H2,1-4H3,(H,24,32)

InChIKey

LISWJAIKDPKEJR-UHFFFAOYSA-N

Compound name

N-[[2-[3-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]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]+	486.18956	214.1
[M+Na]+	508.17150	222.2
[M-H]-	484.17500	219.2
[M+NH4]+	503.21610	217.4
[M+K]+	524.14544	219.2
[M+H-H2O]+	468.17954	202.0
[M+HCOO]-	530.18048	226.3
[M+CH3COO]-	544.19613	245.3
[M+Na-2H]-	506.15695	213.5
[M]+	485.18173	217.1
[M]-	485.18283	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18956

214.1

[M+Na]+

508.17150

222.2

[M-H]-

484.17500

219.2

[M+NH4]+

503.21610

217.4

[M+K]+

524.14544

219.2

[M+H-H2O]+

468.17954

202.0

[M+HCOO]-

530.18048

226.3

[M+CH3COO]-

544.19613

245.3

[M+Na-2H]-

506.15695

213.5

[M]+

485.18173

217.1

[M]-

485.18283

217.1

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

Schembl5013851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe