CID 10308226

Diisoamyl malate

Structural Information

Molecular Formula
C14H26O5
SMILES
CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)O
InChI
InChI=1S/C14H26O5/c1-10(2)5-7-18-13(16)9-12(15)14(17)19-8-6-11(3)4/h10-12,15H,5-9H2,1-4H3
InChIKey
FNQVCKJDSDFDTE-UHFFFAOYSA-N
Compound name
bis(3-methylbutyl) 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

146
Patents

274.178 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.18528 168.6
[M+Na]+ 297.16722 171.6
[M-H]- 273.17072 166.4
[M+NH4]+ 292.21182 183.9
[M+K]+ 313.14116 172.2
[M+H-H2O]+ 257.17526 162.8
[M+HCOO]- 319.17620 185.0
[M+CH3COO]- 333.19185 199.8
[M+Na-2H]- 295.15267 164.9
[M]+ 274.17745 173.5
[M]- 274.17855 173.5
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