CID 105582

Pentaerythritol diheptanoate

Structural Information

Molecular Formula
C19H36O6
SMILES
CCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCC
InChI
InChI=1S/C19H36O6/c1-3-5-7-9-11-17(22)24-15-19(13-20,14-21)16-25-18(23)12-10-8-6-4-2/h20-21H,3-16H2,1-2H3
InChIKey
OMAIADOUFDGXKC-UHFFFAOYSA-N
Compound name
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

360.2512 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.25848 193.2
[M+Na]+ 383.24042 194.4
[M-H]- 359.24392 188.5
[M+NH4]+ 378.28502 193.6
[M+K]+ 399.21436 192.5
[M+H-H2O]+ 343.24846 186.7
[M+HCOO]- 405.24940 203.0
[M+CH3COO]- 419.26505 211.7
[M+Na-2H]- 381.22587 191.3
[M]+ 360.25065 201.0
[M]- 360.25175 201.0
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