CID 5271440

Chembl300419

Structural Information

Molecular Formula
C19H22N4O4
SMILES
COC1=CC(=CC(=C1OC)C#CCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKey
JAGSWKLZBKKKJP-UHFFFAOYSA-N
Compound name
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]hex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

370.1641 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.171376 189.8
[M+Na]+ 393.153318 197.7
[M-H]- 369.156824 189.1
[M+NH4]+ 388.197923 196.2
[M+K]+ 409.127258 192.6
[M+H-H2O]+ 353.161360 173.7
[M+HCOO]- 415.162301 203.0
[M+CH3COO]- 429.177951 224.7
[M+Na-2H]- 391.138766 187.7
[M]+ 370.16355142 185.4
[M]- 370.16464858 185.4
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

patents stripe