CID 463118

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

Structural Information

Molecular Formula
C23H36N4O2
SMILES
CCCCCCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC
InChI
InChI=1S/C23H36N4O2/c1-3-4-5-6-7-8-9-10-11-14-29-20-13-12-18(16-21(20)28-2)15-19-17-26-23(25)27-22(19)24/h12-13,16-17H,3-11,14-15H2,1-2H3,(H4,24,25,26,27)
InChIKey
MDUXQVJNAJANQX-UHFFFAOYSA-N
Compound name
5-[(3-methoxy-4-undecoxyphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.2838 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.29108 203.7
[M+Na]+ 423.27302 208.0
[M-H]- 399.27652 205.7
[M+NH4]+ 418.31762 211.2
[M+K]+ 439.24696 202.1
[M+H-H2O]+ 383.28106 192.2
[M+HCOO]- 445.28200 223.4
[M+CH3COO]- 459.29765 231.7
[M+Na-2H]- 421.25847 203.1
[M]+ 400.28325 207.8
[M]- 400.28435 207.8
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.