CID 504031

Chembl35080

Structural Information

Molecular Formula
C22H20N4O4
SMILES
COC1=C(C=C(C=C1)C#CCOC2=CC=CC(=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H20N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKey
QSXKRKHRVCAWRP-UHFFFAOYSA-N
Compound name
3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-ynoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

404.14847 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15575 201.8
[M+Na]+ 427.13769 209.8
[M-H]- 403.14119 203.2
[M+NH4]+ 422.18229 206.1
[M+K]+ 443.11163 202.6
[M+H-H2O]+ 387.14573 184.4
[M+HCOO]- 449.14667 214.8
[M+CH3COO]- 463.16232 229.2
[M+Na-2H]- 425.12314 200.1
[M]+ 404.14792 195.6
[M]- 404.14902 195.6
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.