CID 81725

Butanoic acid, 2,2-bis((1-oxobutoxy)methyl)-1,3-propanediyl ester

Structural Information

Molecular Formula
C21H36O8
SMILES
CCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CCC
InChI
InChI=1S/C21H36O8/c1-5-9-17(22)26-13-21(14-27-18(23)10-6-2,15-28-19(24)11-7-3)16-29-20(25)12-8-4/h5-16H2,1-4H3
InChIKey
JMIAMWJLFMGGPK-UHFFFAOYSA-N
Compound name
[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

416.24103 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24831 203.8
[M+Na]+ 439.23025 211.9
[M-H]- 415.23375 203.4
[M+NH4]+ 434.27485 214.6
[M+K]+ 455.20419 208.0
[M+H-H2O]+ 399.23829 206.4
[M+HCOO]- 461.23923 213.7
[M+CH3COO]- 475.25488 225.1
[M+Na-2H]- 437.21570 195.9
[M]+ 416.24048 207.4
[M]- 416.24158 207.4
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