PubChemLite - Schembl13917383 (C21H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)C(=O)NC4CC4)C

InChI

InChI=1S/C21H23FN4O5/c1-21(2)20-25-15(16(27)19(30)26(20)7-8-31-21)18(29)23-10-11-3-4-12(22)9-14(11)17(28)24-13-5-6-13/h3-4,9,13,27H,5-8,10H2,1-2H3,(H,23,29)(H,24,28)

InChIKey

HUWAMVYHHNPIRN-UHFFFAOYSA-N

Compound name

N-[[2-(cyclopropylcarbamoyl)-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]+	431.17253	202.1
[M+Na]+	453.15447	210.7
[M-H]-	429.15797	208.7
[M+NH4]+	448.19907	205.1
[M+K]+	469.12841	206.3
[M+H-H2O]+	413.16251	192.4
[M+HCOO]-	475.16345	216.2
[M+CH3COO]-	489.17910	233.6
[M+Na-2H]-	451.13992	203.6
[M]+	430.16470	204.9
[M]-	430.16580	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17253

202.1

[M+Na]+

453.15447

210.7

[M-H]-

429.15797

208.7

[M+NH4]+

448.19907

205.1

[M+K]+

469.12841

206.3

[M+H-H2O]+

413.16251

192.4

[M+HCOO]-

475.16345

216.2

[M+CH3COO]-

489.17910

233.6

[M+Na-2H]-

451.13992

203.6

[M]+

430.16470

204.9

[M]-

430.16580

204.9

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

Schembl13917383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe