CID 16066475

Ascr#2

Structural Information

Molecular Formula
C12H22O5
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)C)O)O
InChI
InChI=1S/C12H22O5/c1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h8-12,14-15H,4-6H2,1-3H3/t8-,9+,10-,11-,12-/m1/s1
InChIKey
KDIFLHQRDPSWHT-IYKVGLELSA-N
Compound name
(5R)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

246.14673 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.15401 156.9
[M+Na]+ 269.13595 161.4
[M-H]- 245.13945 157.8
[M+NH4]+ 264.18055 171.8
[M+K]+ 285.10989 161.7
[M+H-H2O]+ 229.14399 151.4
[M+HCOO]- 291.14493 171.4
[M+CH3COO]- 305.16058 191.4
[M+Na-2H]- 267.12140 156.3
[M]+ 246.14618 157.0
[M]- 246.14728 157.0
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