CID 20482300

Propanediol dicaprate

Structural Information

Molecular Formula
C23H44O4
SMILES
CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
InChI
InChI=1S/C23H44O4/c1-3-5-7-9-11-13-15-18-22(24)26-20-17-21-27-23(25)19-16-14-12-10-8-6-4-2/h3-21H2,1-2H3
InChIKey
PXVAQENAIBBOHT-UHFFFAOYSA-N
Compound name
3-decanoyloxypropyl decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

228
Patents

384.32397 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.33125 206.3
[M+Na]+ 407.31319 206.6
[M-H]- 383.31669 203.5
[M+NH4]+ 402.35779 211.0
[M+K]+ 423.28713 203.6
[M+H-H2O]+ 367.32123 198.3
[M+HCOO]- 429.32217 219.6
[M+CH3COO]- 443.33782 224.2
[M+Na-2H]- 405.29864 201.9
[M]+ 384.32342 217.0
[M]- 384.32452 217.0
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

patents stripe