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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.