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

literature stripe

Patent stripe

patents stripe