PubChemLite - Schembl13917638 (C20H23N3O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C4C(=CC=C3)OCCCO4)C

InChI

InChI=1S/C20H23N3O6/c1-20(2)19-22-14(15(24)18(26)23(19)7-10-29-20)17(25)21-11-12-5-3-6-13-16(12)28-9-4-8-27-13/h3,5-6,24H,4,7-11H2,1-2H3,(H,21,25)

InChIKey

NTXYANVGIBYWOB-UHFFFAOYSA-N

Compound name

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-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]+	402.16598	194.8
[M+Na]+	424.14792	200.9
[M-H]-	400.15142	202.1
[M+NH4]+	419.19252	201.3
[M+K]+	440.12186	204.8
[M+H-H2O]+	384.15596	184.6
[M+HCOO]-	446.15690	205.0
[M+CH3COO]-	460.17255	202.8
[M+Na-2H]-	422.13337	199.4
[M]+	401.15815	193.9
[M]-	401.15925	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.16598

194.8

[M+Na]+

424.14792

200.9

[M-H]-

400.15142

202.1

[M+NH4]+

419.19252

201.3

[M+K]+

440.12186

204.8

[M+H-H2O]+

384.15596

184.6

[M+HCOO]-

446.15690

205.0

[M+CH3COO]-

460.17255

202.8

[M+Na-2H]-

422.13337

199.4

[M]+

401.15815

193.9

[M]-

401.15925

193.9

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

Schembl13917638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe