CID 504024

Chembl33922

Structural Information

Molecular Formula
C19H22N4O3
SMILES
COC1=C(C=C(C=C1)C#CCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKey
CIUYZEMTWPMSNU-UHFFFAOYSA-N
Compound name
7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

354.1692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 187.5
[M+Na]+ 377.15842 194.9
[M-H]- 353.16192 186.5
[M+NH4]+ 372.20302 194.4
[M+K]+ 393.13236 188.9
[M+H-H2O]+ 337.16646 171.4
[M+HCOO]- 399.16740 200.5
[M+CH3COO]- 413.18305 221.5
[M+Na-2H]- 375.14387 186.0
[M]+ 354.16865 181.5
[M]- 354.16975 181.5
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