CID 6914625

N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-2,3-dihydro-4h-1,4-benzothiazin-4-yl]ethyl}acetamide

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC3=C(C=C2)SC(C(=O)N3CCNC(=O)C)(C)C

InChI

InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

InChIKey

RMEVNJZCKDVVND-UHFFFAOYSA-N

Compound name

N-[2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl]acetamide

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 414.1838 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	415.19108	199.0
[M+Na]+	437.17302	207.0
[M-H]-	413.17652	201.8
[M+NH4]+	432.21762	208.3
[M+K]+	453.14696	200.5
[M+H-H2O]+	397.18106	190.0
[M+HCOO]-	459.18200	210.5
[M+CH3COO]-	473.19765	235.4
[M+Na-2H]-	435.15847	199.0
[M]+	414.18325	200.0
[M]-	414.18435	200.0

Literature stripe

Patent stripe