CID 504026

Chembl33921

Structural Information

Molecular Formula
C18H24N4O3
SMILES
COC1=C(C=C(C=C1)CCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C18H24N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2-6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey
LJRZTUYWOPFKKK-UHFFFAOYSA-N
Compound name
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

344.18484 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19212 184.3
[M+Na]+ 367.17406 190.3
[M-H]- 343.17756 186.2
[M+NH4]+ 362.21866 193.3
[M+K]+ 383.14800 185.4
[M+H-H2O]+ 327.18210 174.3
[M+HCOO]- 389.18304 203.7
[M+CH3COO]- 403.19869 217.2
[M+Na-2H]- 365.15951 184.8
[M]+ 344.18429 185.0
[M]- 344.18539 185.0
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

No patent data available for this compound.