PubChemLite - Schembl13917543 (C23H23ClN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC(=C(N=C4)OC)Cl)C

InChI

InChI=1S/C23H23ClN4O5/c1-23(2)22-27-17(18(29)21(31)28(22)8-9-33-23)19(30)25-11-13-6-4-5-7-15(13)14-10-16(24)20(32-3)26-12-14/h4-7,10,12,29H,8-9,11H2,1-3H3,(H,25,30)

InChIKey

PEBZWLFOJODONT-UHFFFAOYSA-N

Compound name

N-[[2-(5-chloro-6-methoxypyridin-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]+	471.14298	211.6
[M+Na]+	493.12492	221.0
[M-H]-	469.12842	218.1
[M+NH4]+	488.16952	217.0
[M+K]+	509.09886	216.2
[M+H-H2O]+	453.13296	199.9
[M+HCOO]-	515.13390	220.9
[M+CH3COO]-	529.14955	219.3
[M+Na-2H]-	491.11037	214.0
[M]+	470.13515	217.0
[M]-	470.13625	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14298

211.6

[M+Na]+

493.12492

221.0

[M-H]-

469.12842

218.1

[M+NH4]+

488.16952

217.0

[M+K]+

509.09886

216.2

[M+H-H2O]+

453.13296

199.9

[M+HCOO]-

515.13390

220.9

[M+CH3COO]-

529.14955

219.3

[M+Na-2H]-

491.11037

214.0

[M]+

470.13515

217.0

[M]-

470.13625

217.0

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

Schembl13917543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe