PubChemLite - Schembl13917550 (C21H21N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21N3O5/c1-21(2)20-23-16(17(25)19(27)24(20)8-10-29-21)18(26)22-11-13-5-3-4-6-15(13)14-7-9-28-12-14/h3-7,9,12,25H,8,10-11H2,1-2H3,(H,22,26)

InChIKey

JEKUAXXIIBOPBG-UHFFFAOYSA-N

Compound name

N-[[2-(furan-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]+	396.15541	193.2
[M+Na]+	418.13735	201.4
[M-H]-	394.14085	202.0
[M+NH4]+	413.18195	202.5
[M+K]+	434.11129	199.0
[M+H-H2O]+	378.14539	183.6
[M+HCOO]-	440.14633	209.3
[M+CH3COO]-	454.16198	202.9
[M+Na-2H]-	416.12280	196.0
[M]+	395.14758	196.0
[M]-	395.14868	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.15541

193.2

[M+Na]+

418.13735

201.4

[M-H]-

394.14085

202.0

[M+NH4]+

413.18195

202.5

[M+K]+

434.11129

199.0

[M+H-H2O]+

378.14539

183.6

[M+HCOO]-

440.14633

209.3

[M+CH3COO]-

454.16198

202.9

[M+Na-2H]-

416.12280

196.0

[M]+

395.14758

196.0

[M]-

395.14868

196.0

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

Schembl13917550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe