CID 463120

5-[(4-hexadecoxy-3-methoxy-phenyl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C28H46N4O2
SMILES
CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C28H46N4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-25-18-17-23(21-26(25)33-2)20-24-22-31-28(30)32-27(24)29/h17-18,21-22H,3-16,19-20H2,1-2H3,(H4,29,30,31,32)
InChIKey
ISHOMGLJLCJXAT-UHFFFAOYSA-N
Compound name
5-[(4-hexadecoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3621 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.36938 224.6
[M+Na]+ 493.35132 226.5
[M-H]- 469.35482 225.5
[M+NH4]+ 488.39592 229.2
[M+K]+ 509.32526 219.6
[M+H-H2O]+ 453.35936 212.1
[M+HCOO]- 515.36030 242.5
[M+CH3COO]- 529.37595 246.3
[M+Na-2H]- 491.33677 221.5
[M]+ 470.36155 230.4
[M]- 470.36265 230.4
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.