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

7
Patents

426.25186 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.259136 209.2
[M+Na]+ 449.241078 211.6
[M-H]- 425.244584 206.0
[M+NH4]+ 444.285683 218.7
[M+K]+ 465.215018 205.8
[M+H-H2O]+ 409.249120 199.4
[M+HCOO]- 471.250061 218.3
[M+CH3COO]- 485.265711 225.3
[M+Na-2H]- 447.226526 210.4
[M]+ 426.25131142 212.3
[M]- 426.25240858 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