PubChemLite - Schembl13917468 (C22H21FN4O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CN=C(C=C4)F)C

InChI

InChI=1S/C22H21FN4O4/c1-22(2)21-26-17(18(28)20(30)27(21)9-10-31-22)19(29)25-12-13-5-3-4-6-15(13)14-7-8-16(23)24-11-14/h3-8,11,28H,9-10,12H2,1-2H3,(H,25,29)

InChIKey

YBVUOZPNMBLJGH-UHFFFAOYSA-N

Compound name

N-[[2-(6-fluoropyridin-3-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]+	425.16198	203.6
[M+Na]+	447.14392	212.4
[M-H]-	423.14742	208.8
[M+NH4]+	442.18852	209.7
[M+K]+	463.11786	207.3
[M+H-H2O]+	407.15196	190.5
[M+HCOO]-	469.15290	216.5
[M+CH3COO]-	483.16855	211.3
[M+Na-2H]-	445.12937	206.6
[M]+	424.15415	203.5
[M]-	424.15525	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.16198

203.6

[M+Na]+

447.14392

212.4

[M-H]-

423.14742

208.8

[M+NH4]+

442.18852

209.7

[M+K]+

463.11786

207.3

[M+H-H2O]+

407.15196

190.5

[M+HCOO]-

469.15290

216.5

[M+CH3COO]-

483.16855

211.3

[M+Na-2H]-

445.12937

206.6

[M]+

424.15415

203.5

[M]-

424.15525

203.5

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

Schembl13917468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe