CID 10220444

L-menthyl (r,s)-3-hydroxybutyrate

Structural Information

Molecular Formula
C14H26O3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC(C)O)C(C)C
InChI
InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3/t10-,11?,12+,13-/m1/s1
InChIKey
XSJPRWBZLUYOOI-IBSWDFHHSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1118
Patents

242.1882 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.19548 159.9
[M+Na]+ 265.17742 163.1
[M-H]- 241.18092 161.0
[M+NH4]+ 260.22202 176.8
[M+K]+ 281.15136 162.3
[M+H-H2O]+ 225.18546 154.3
[M+HCOO]- 287.18640 174.8
[M+CH3COO]- 301.20205 194.5
[M+Na-2H]- 263.16287 157.0
[M]+ 242.18765 157.9
[M]- 242.18875 157.9
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