CID 504025

Chembl285279

Structural Information

Molecular Formula
C17H22N4O3
SMILES
COC1=C(C=C(C=C1)CCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C17H22N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,2-5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKey
SXJCFBANUYLDDS-UHFFFAOYSA-N
Compound name
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.1692 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17648 180.0
[M+Na]+ 353.15842 186.4
[M-H]- 329.16192 182.1
[M+NH4]+ 348.20302 189.6
[M+K]+ 369.13236 181.7
[M+H-H2O]+ 313.16646 170.2
[M+HCOO]- 375.16740 199.8
[M+CH3COO]- 389.18305 214.2
[M+Na-2H]- 351.14387 181.0
[M]+ 330.16865 180.4
[M]- 330.16975 180.4
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

No patent data available for this compound.