CID 18718393

253596-99-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

No literature data available for this compound.

Patent stripe

patents stripe