PubChemLite - Schembl13917413 (C19H20N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC4=C3NC(=O)C4)C

InChI

InChI=1S/C19H20N4O5/c1-19(2)18-22-14(15(25)17(27)23(18)6-7-28-19)16(26)20-9-11-5-3-4-10-8-12(24)21-13(10)11/h3-5,25H,6-9H2,1-2H3,(H,20,26)(H,21,24)

InChIKey

DFFPVNWDUMWRBR-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[(2-oxo-1,3-dihydroindol-7-yl)methyl]-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]+	385.15065	189.5
[M+Na]+	407.13259	198.0
[M-H]-	383.13609	192.7
[M+NH4]+	402.17719	199.8
[M+K]+	423.10653	193.6
[M+H-H2O]+	367.14063	180.6
[M+HCOO]-	429.14157	201.3
[M+CH3COO]-	443.15722	197.9
[M+Na-2H]-	405.11804	191.6
[M]+	384.14282	189.4
[M]-	384.14392	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.15065

189.5

[M+Na]+

407.13259

198.0

[M-H]-

383.13609

192.7

[M+NH4]+

402.17719

199.8

[M+K]+

423.10653

193.6

[M+H-H2O]+

367.14063

180.6

[M+HCOO]-

429.14157

201.3

[M+CH3COO]-

443.15722

197.9

[M+Na-2H]-

405.11804

191.6

[M]+

384.14282

189.4

[M]-

384.14392

189.4

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

Schembl13917413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe