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
2
Annotation Hits

0
References

122
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 195.2
[M+Na]+ 381.26112 195.9
[M-H]- 357.26462 190.4
[M+NH4]+ 376.30572 194.6
[M+K]+ 397.23506 193.6
[M+H-H2O]+ 341.26916 188.9
[M+HCOO]- 403.27010 200.4
[M+CH3COO]- 417.28575 214.2
[M+Na-2H]- 379.24657 191.3
[M]+ 358.27135 201.3
[M]- 358.27245 201.3
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