CID 5279634

Schembl10416124

Structural Information

Molecular Formula
C22H34N4O3
SMILES
CCCCCCCCCOC1=C(C=C(C=C1OC)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C22H34N4O3/c1-4-5-6-7-8-9-10-11-29-20-18(27-2)13-16(14-19(20)28-3)12-17-15-25-22(24)26-21(17)23/h13-15H,4-12H2,1-3H3,(H4,23,24,25,26)
InChIKey
CLXMTQGVORCGJC-UHFFFAOYSA-N
Compound name
5-[(3,5-dimethoxy-4-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.2631 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.27038 203.0
[M+Na]+ 425.25232 208.4
[M-H]- 401.25582 205.6
[M+NH4]+ 420.29692 210.7
[M+K]+ 441.22626 203.5
[M+H-H2O]+ 385.26036 191.7
[M+HCOO]- 447.26130 223.2
[M+CH3COO]- 461.27695 232.3
[M+Na-2H]- 423.23777 202.2
[M]+ 402.26255 208.5
[M]- 402.26365 208.5
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

patents stripe