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
2
Annotation Hits

0
References

9
Patents

274.178 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.185276 168.6
[M+Na]+ 297.167218 171.6
[M-H]- 273.170724 166.4
[M+NH4]+ 292.211823 183.9
[M+K]+ 313.141158 172.2
[M+H-H2O]+ 257.175260 162.8
[M+HCOO]- 319.176201 185.0
[M+CH3COO]- 333.191851 199.8
[M+Na-2H]- 295.152666 164.9
[M]+ 274.17745142 173.5
[M]- 274.17854858 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