CID 18369947

[2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

Structural Information

Molecular Formula
C25H34N2O4
SMILES
CCCCCC(=O)OCC1(NC2=CC=CC3=C2C(=CC=C3)N1)COC(=O)CCCCC
InChI
InChI=1S/C25H34N2O4/c1-3-5-7-15-22(28)30-17-25(18-31-23(29)16-8-6-4-2)26-20-13-9-11-19-12-10-14-21(27-25)24(19)20/h9-14,26-27H,3-8,15-18H2,1-2H3
InChIKey
QSFJUUMRGANWPK-UHFFFAOYSA-N
Compound name
[2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

426.25186 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25914 209.2
[M+Na]+ 449.24108 211.6
[M-H]- 425.24458 206.0
[M+NH4]+ 444.28568 218.7
[M+K]+ 465.21502 205.8
[M+H-H2O]+ 409.24912 199.4
[M+HCOO]- 471.25006 218.3
[M+CH3COO]- 485.26571 225.3
[M+Na-2H]- 447.22653 210.4
[M]+ 426.25131 212.3
[M]- 426.25241 212.3
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