PubChemLite - Schembl13917483 (C23H27N5O4)

Structural Information

Molecular Formula

SMILES

CCCN1C=C(C=N1)C2=CC=CC=C2CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C23H27N5O4/c1-4-9-27-14-16(13-25-27)17-8-6-5-7-15(17)12-24-20(30)18-19(29)21(31)28-10-11-32-23(2,3)22(28)26-18/h5-8,13-14,29H,4,9-12H2,1-3H3,(H,24,30)

InChIKey

HBKPHZHCGTZDCA-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-4-oxo-N-[[2-(1-propylpyrazol-4-yl)phenyl]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]+	438.21358	207.3
[M+Na]+	460.19552	215.2
[M-H]-	436.19902	212.7
[M+NH4]+	455.24012	213.6
[M+K]+	476.16946	210.3
[M+H-H2O]+	420.20356	195.8
[M+HCOO]-	482.20450	220.6
[M+CH3COO]-	496.22015	214.8
[M+Na-2H]-	458.18097	207.6
[M]+	437.20575	209.9
[M]-	437.20685	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.21358

207.3

[M+Na]+

460.19552

215.2

[M-H]-

436.19902

212.7

[M+NH4]+

455.24012

213.6

[M+K]+

476.16946

210.3

[M+H-H2O]+

420.20356

195.8

[M+HCOO]-

482.20450

220.6

[M+CH3COO]-

496.22015

214.8

[M+Na-2H]-

458.18097

207.6

[M]+

437.20575

209.9

[M]-

437.20685

209.9

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

Schembl13917483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe