CID 5279633

Chembl56282

Structural Information

Molecular Formula
C21H32N4O3
SMILES
CCCCCCCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C21H32N4O3/c1-4-5-6-7-8-9-10-28-19-17(26-2)12-15(13-18(19)27-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
InChIKey
KORHZHYZBJNYPV-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

388.24744 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.25472 198.7
[M+Na]+ 411.23666 204.6
[M-H]- 387.24016 201.5
[M+NH4]+ 406.28126 207.0
[M+K]+ 427.21060 199.9
[M+H-H2O]+ 371.24470 187.7
[M+HCOO]- 433.24564 219.3
[M+CH3COO]- 447.26129 229.3
[M+Na-2H]- 409.22211 198.4
[M]+ 388.24689 203.9
[M]- 388.24799 203.9
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