CID 490572

Chembl37696

Structural Information

Molecular Formula
C16H20N4O4
SMILES
COC1=C(C=C(C=C1)OCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C16H20N4O4/c1-23-13-5-4-12(24-6-2-3-14(21)22)8-10(13)7-11-9-19-16(18)20-15(11)17/h4-5,8-9H,2-3,6-7H2,1H3,(H,21,22)(H4,17,18,19,20)
InChIKey
NNYBKFNWRMTXCR-UHFFFAOYSA-N
Compound name
4-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

332.14847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.15575 177.9
[M+Na]+ 355.13769 184.6
[M-H]- 331.14119 180.1
[M+NH4]+ 350.18229 187.3
[M+K]+ 371.11163 180.8
[M+H-H2O]+ 315.14573 168.0
[M+HCOO]- 377.14667 198.2
[M+CH3COO]- 391.16232 213.5
[M+Na-2H]- 353.12314 179.5
[M]+ 332.14792 179.3
[M]- 332.14902 179.3
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.