CID 3043554

Brn 0713072

Structural Information

Molecular Formula
C18H26N4O3
SMILES
CCC(CC)(C1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC)O
InChI
InChI=1S/C18H26N4O3/c1-5-18(23,6-2)15-13(24-3)8-11(9-14(15)25-4)7-12-10-21-17(20)22-16(12)19/h8-10,23H,5-7H2,1-4H3,(H4,19,20,21,22)
InChIKey
PHWSMYKJHWXOBG-UHFFFAOYSA-N
Compound name
3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]pentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

346.2005 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.207776 187.2
[M+Na]+ 369.189718 194.4
[M-H]- 345.193224 189.7
[M+NH4]+ 364.234323 196.7
[M+K]+ 385.163658 190.2
[M+H-H2O]+ 329.197760 177.9
[M+HCOO]- 391.198701 205.7
[M+CH3COO]- 405.214351 218.8
[M+Na-2H]- 367.175166 188.9
[M]+ 346.19995142 189.1
[M]- 346.20104858 189.1
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

patents stripe