CID 11148017

156526-48-6

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

COC(=O)C1C[C@@H](C[C@@H](C1)O)O

InChI

InChI=1S/C8H14O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h5-7,9-10H,2-4H2,1H3/t5?,6-,7+

InChIKey

JKJAVWYVQRYVFS-DGUCWDHESA-N

Compound name

methyl (3S,5R)-3,5-dihydroxycyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 174.0892 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	175.09648	136.5
[M+Na]+	197.07842	145.4
[M+NH4]+	192.12302	143.3
[M+K]+	213.05236	142.0
[M-H]-	173.08192	135.9
[M+Na-2H]-	195.06387	138.8
[M]+	174.08865	137.1
[M]-	174.08975	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe