CID 6914629

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

Structural Information

Molecular Formula
C20H27N5O3
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC3=C(C=C2)OC(C(=O)N3CCCOC)(C)C
InChI
InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
InChIKey
WPAPODFGOZXFLG-UHFFFAOYSA-N
Compound name
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

385.2114 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.21868 199.6
[M+Na]+ 408.20062 208.7
[M-H]- 384.20412 203.4
[M+NH4]+ 403.24522 208.5
[M+K]+ 424.17456 204.5
[M+H-H2O]+ 368.20866 188.9
[M+HCOO]- 430.20960 215.0
[M+CH3COO]- 444.22525 229.5
[M+Na-2H]- 406.18607 201.2
[M]+ 385.21085 202.1
[M]- 385.21195 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.