CID 89372150

Schembl14568955

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

C[C@H]1[C@@H]([C@](CC(=O)O1)(C)OC)O

InChI

InChI=1S/C8H14O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5,7,10H,4H2,1-3H3/t5-,7-,8+/m0/s1

InChIKey

RRPXHXXCMGKJJR-APQOSEDMSA-N

Compound name

(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	175.096476	132.8
[M+Na]+	197.078418	141.1
[M-H]-	173.081924	136.3
[M+NH4]+	192.123023	153.8
[M+K]+	213.052358	142.0
[M+H-H2O]+	157.086460	129.1
[M+HCOO]-	219.087401	152.1
[M+CH3COO]-	233.103051	177.2
[M+Na-2H]-	195.063866	138.8
[M]+	174.08865142	133.6
[M]-	174.08974858	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe