PubChemLite - (2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2h-1,4-benzoxazin-3(4h)-one (C24H25F2N5O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC3=C(C=C2)O[C@H](C(=O)N3CCCOC)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1

InChIKey

KHZQOXQOUCGGGA-NRFANRHFSA-N

Compound name

(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one

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]+	470.19982	223.5
[M+Na]+	492.18176	232.8
[M-H]-	468.18526	227.8
[M+NH4]+	487.22636	226.5
[M+K]+	508.15570	225.8
[M+H-H2O]+	452.18980	208.7
[M+HCOO]-	514.19074	236.3
[M+CH3COO]-	528.20639	245.8
[M+Na-2H]-	490.16721	221.0
[M]+	469.19199	223.0
[M]-	469.19309	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.19982

223.5

[M+Na]+

492.18176

232.8

[M-H]-

468.18526

227.8

[M+NH4]+

487.22636

226.5

[M+K]+

508.15570

225.8

[M+H-H2O]+

452.18980

208.7

[M+HCOO]-

514.19074

236.3

[M+CH3COO]-

528.20639

245.8

[M+Na-2H]-

490.16721

221.0

[M]+

469.19199

223.0

[M]-

469.19309

223.0

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

(2s)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2h-1,4-benzoxazin-3(4h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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