CID 5271424

Chembl38158

Structural Information

Molecular Formula
C21H22N4O3
SMILES
COC1=C(C=C(C=C1)CCC2=CC=C(C=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C21H22N4O3/c1-28-18-9-6-14(3-2-13-4-7-15(8-5-13)20(26)27)10-16(18)11-17-12-24-21(23)25-19(17)22/h4-10,12H,2-3,11H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKey
LUBRVLUNYNBWGR-UHFFFAOYSA-N
Compound name
4-[2-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.1692 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 192.9
[M+Na]+ 401.15842 199.6
[M-H]- 377.16192 198.2
[M+NH4]+ 396.20302 200.0
[M+K]+ 417.13236 193.5
[M+H-H2O]+ 361.16646 181.7
[M+HCOO]- 423.16740 212.4
[M+CH3COO]- 437.18305 223.6
[M+Na-2H]- 399.14387 193.7
[M]+ 378.16865 192.4
[M]- 378.16975 192.4
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.