CID 504029

Chembl290806

Structural Information

Molecular Formula
C20H20N4O4
SMILES
COC1=C(C=C(C=C1)OCC2=CC=C(C=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C20H20N4O4/c1-27-17-7-6-16(28-11-12-2-4-13(5-3-12)19(25)26)9-14(17)8-15-10-23-20(22)24-18(15)21/h2-7,9-10H,8,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey
LQSJMSFERWVWGU-UHFFFAOYSA-N
Compound name
4-[[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

380.14847 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15575 191.0
[M+Na]+ 403.13769 197.8
[M-H]- 379.14119 196.5
[M+NH4]+ 398.18229 197.9
[M+K]+ 419.11163 192.8
[M+H-H2O]+ 363.14573 179.7
[M+HCOO]- 425.14667 210.9
[M+CH3COO]- 439.16232 222.9
[M+Na-2H]- 401.12314 192.4
[M]+ 380.14792 191.5
[M]- 380.14902 191.5
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