CID 16110328

Propargyl-linked, 7

Structural Information

Molecular Formula
C17H20N4O4
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C2=CC(=C(C(=C2)OC)OC)OC)O
InChI
InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)
InChIKey
MRGVCWULZNEIIL-UHFFFAOYSA-N
Compound name
3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

344.14847 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.155746 182.8
[M+Na]+ 367.137688 192.0
[M-H]- 343.141194 182.9
[M+NH4]+ 362.182293 190.6
[M+K]+ 383.111628 188.1
[M+H-H2O]+ 327.145730 167.3
[M+HCOO]- 389.146671 196.4
[M+CH3COO]- 403.162321 221.3
[M+Na-2H]- 365.123136 180.9
[M]+ 344.14792142 178.8
[M]- 344.14901858 178.8
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