CID 13545497

Butanoic acid, 4-(1,1-dimethylethoxy)-3-hydroxy-, methyl ester, (r)-

Structural Information

Molecular Formula
C11H22O4
SMILES
CCOC(=O)[C@@H](C)[C@H](COC(C)(C)C)O
InChI
InChI=1S/C11H22O4/c1-6-14-10(13)8(2)9(12)7-15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKey
ROTHNBAURREORS-IUCAKERBSA-N
Compound name
ethyl (2S,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.15181 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.159086 152.5
[M+Na]+ 241.141028 157.4
[M-H]- 217.144534 151.1
[M+NH4]+ 236.185633 170.5
[M+K]+ 257.114968 158.2
[M+H-H2O]+ 201.149070 148.0
[M+HCOO]- 263.150011 169.9
[M+CH3COO]- 277.165661 188.2
[M+Na-2H]- 239.126476 153.7
[M]+ 218.15126142 156.4
[M]- 218.15235858 156.4
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

No patent data available for this compound.