PubChemLite - Schembl13917392 (C21H22FN7O5)

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)NC)C

InChI

InChI=1S/C21H22FN7O5/c1-21(2)20-26-14(15(30)19(33)28(20)6-7-34-21)17(31)24-9-11-4-5-12(22)8-13(11)29-10-25-16(27-29)18(32)23-3/h4-5,8,10,30H,6-7,9H2,1-3H3,(H,23,32)(H,24,31)

InChIKey

WGWGPCMEWYYSHP-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-[3-(methylcarbamoyl)-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]+	472.17394	210.9
[M+Na]+	494.15588	219.4
[M-H]-	470.15938	214.8
[M+NH4]+	489.20048	214.2
[M+K]+	510.12982	215.2
[M+H-H2O]+	454.16392	198.9
[M+HCOO]-	516.16486	222.9
[M+CH3COO]-	530.18051	239.6
[M+Na-2H]-	492.14133	211.3
[M]+	471.16611	212.5
[M]-	471.16721	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17394

210.9

[M+Na]+

494.15588

219.4

[M-H]-

470.15938

214.8

[M+NH4]+

489.20048

214.2

[M+K]+

510.12982

215.2

[M+H-H2O]+

454.16392

198.9

[M+HCOO]-

516.16486

222.9

[M+CH3COO]-

530.18051

239.6

[M+Na-2H]-

492.14133

211.3

[M]+

471.16611

212.5

[M]-

471.16721

212.5

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

Schembl13917392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe