CID 105573

Dipentaerythritol hexacetate

Structural Information

Molecular Formula
C22H34O13
SMILES
CC(=O)OCC(COCC(COC(=O)C)(COC(=O)C)COC(=O)C)(COC(=O)C)COC(=O)C
InChI
InChI=1S/C22H34O13/c1-15(23)30-9-21(10-31-16(2)24,11-32-17(3)25)7-29-8-22(12-33-18(4)26,13-34-19(5)27)14-35-20(6)28/h7-14H2,1-6H3
InChIKey
IQEXPFRBGYDLCW-UHFFFAOYSA-N
Compound name
[3-acetyloxy-2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

506.19995 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.20723 220.7
[M+Na]+ 529.18917 227.7
[M-H]- 505.19267 230.0
[M+NH4]+ 524.23377 240.1
[M+K]+ 545.16311 225.5
[M+H-H2O]+ 489.19721 223.1
[M+HCOO]- 551.19815 227.3
[M+CH3COO]- 565.21380 237.3
[M+Na-2H]- 527.17462 212.5
[M]+ 506.19940 227.9
[M]- 506.20050 227.9
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