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

literature stripe

Patent stripe

patents stripe