CID 504030

Chembl35437

Structural Information

Molecular Formula
C22H20N4O4
SMILES
COC1=C(C=C(C=C1)C#CCOC2=CC=CC=C2C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H20N4O4/c1-29-18-9-8-14(11-15(18)12-16-13-25-22(24)26-20(16)23)5-4-10-30-19-7-3-2-6-17(19)21(27)28/h2-3,6-9,11,13H,10,12H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKey
OFMQCOABEHAXGV-UHFFFAOYSA-N
Compound name
2-[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

2.8
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