CID 85131

2,2-bis[[(1-oxopentyl)oxy]methyl]propane-1,3-diyl divalerate

Structural Information

Molecular Formula
C25H44O8
SMILES
CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC
InChI
InChI=1S/C25H44O8/c1-5-9-13-21(26)30-17-25(18-31-22(27)14-10-6-2,19-32-23(28)15-11-7-3)20-33-24(29)16-12-8-4/h5-20H2,1-4H3
InChIKey
ZQYCVIGMGPFQQS-UHFFFAOYSA-N
Compound name
[3-pentanoyloxy-2,2-bis(pentanoyloxymethyl)propyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

372
Patents

472.30362 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.31090 218.5
[M+Na]+ 495.29284 225.9
[M-H]- 471.29634 216.7
[M+NH4]+ 490.33744 229.2
[M+K]+ 511.26678 223.7
[M+H-H2O]+ 455.30088 220.7
[M+HCOO]- 517.30182 226.8
[M+CH3COO]- 531.31747 236.6
[M+Na-2H]- 493.27829 208.8
[M]+ 472.30307 221.9
[M]- 472.30417 221.9
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