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

literature stripe

Patent stripe

patents stripe