CID 23501951

Dibutyloctyl malate

Structural Information

Molecular Formula
C20H38O5
SMILES
CCCCCCCC(CCCC)(CCCC)OC(=O)C(CC(=O)O)O
InChI
InChI=1S/C20H38O5/c1-4-7-10-11-12-15-20(13-8-5-2,14-9-6-3)25-19(24)17(21)16-18(22)23/h17,21H,4-16H2,1-3H3,(H,22,23)
InChIKey
HCLVXVIAGDXHTL-UHFFFAOYSA-N
Compound name
4-(5-butyldodecan-5-yloxy)-3-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

358.2719 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.27918 192.1
[M+Na]+ 381.26112 196.1
[M+NH4]+ 376.30572 199.1
[M+K]+ 397.23506 192.8
[M-H]- 357.26462 186.6
[M+Na-2H]- 379.24657 188.8
[M]+ 358.27135 190.5
[M]- 358.27245 190.5
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