CID 504022

Chembl34823

Structural Information

Molecular Formula
C17H18N4O3
SMILES
COC1=C(C=C(C=C1)C#CCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C17H18N4O3/c1-24-14-7-6-11(4-2-3-5-15(22)23)8-12(14)9-13-10-20-17(19)21-16(13)18/h6-8,10H,3,5,9H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKey
RKBUSYPOXPLLLR-UHFFFAOYSA-N
Compound name
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.13788 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.145156 180.2
[M+Na]+ 349.127098 188.4
[M-H]- 325.130604 179.5
[M+NH4]+ 344.171703 188.1
[M+K]+ 365.101038 182.8
[M+H-H2O]+ 309.135140 164.4
[M+HCOO]- 371.136081 193.8
[M+CH3COO]- 385.151731 216.2
[M+Na-2H]- 347.112546 179.5
[M]+ 326.13733142 173.5
[M]- 326.13842858 173.5
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

No patent data available for this compound.