CID 5271441

Chembl52415

Structural Information

Molecular Formula
C22H20N4O4
SMILES
COC1=CC(=CC(=C1OC)C#CC2=CC=C(C=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H20N4O4/c1-29-18-11-14(10-17-12-25-22(24)26-20(17)23)9-16(19(18)30-2)8-5-13-3-6-15(7-4-13)21(27)28/h3-4,6-7,9,11-12H,10H2,1-2H3,(H,27,28)(H4,23,24,25,26)
InChIKey
KZSFROFZPJXGFV-UHFFFAOYSA-N
Compound name
4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

404.14847 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15575 202.8
[M+Na]+ 427.13769 211.5
[M-H]- 403.14119 204.6
[M+NH4]+ 422.18229 207.4
[M+K]+ 443.11163 204.6
[M+H-H2O]+ 387.14573 185.6
[M+HCOO]- 449.14667 215.8
[M+CH3COO]- 463.16232 230.5
[M+Na-2H]- 425.12314 200.3
[M]+ 404.14792 197.0
[M]- 404.14902 197.0
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.