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]+ 347.20778 187.2
[M+Na]+ 369.18972 194.4
[M-H]- 345.19322 189.7
[M+NH4]+ 364.23432 196.7
[M+K]+ 385.16366 190.2
[M+H-H2O]+ 329.19776 177.9
[M+HCOO]- 391.19870 205.7
[M+CH3COO]- 405.21435 218.8
[M+Na-2H]- 367.17517 188.9
[M]+ 346.19995 189.1
[M]- 346.20105 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