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]+ 327.14516 180.2
[M+Na]+ 349.12710 188.4
[M-H]- 325.13060 179.5
[M+NH4]+ 344.17170 188.1
[M+K]+ 365.10104 182.8
[M+H-H2O]+ 309.13514 164.4
[M+HCOO]- 371.13608 193.8
[M+CH3COO]- 385.15173 216.2
[M+Na-2H]- 347.11255 179.5
[M]+ 326.13733 173.5
[M]- 326.13843 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.