CID 11471380

Daumone

Structural Information

Molecular Formula
C13H24O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O
InChI
InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9+,10-,11-,13-/m1/s1
InChIKey
KBTQMAFDKPKMEJ-UYNYGYNWSA-N
Compound name
(6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

111
Patents

276.1573 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16458 164.6
[M+Na]+ 299.14652 168.1
[M-H]- 275.15002 163.8
[M+NH4]+ 294.19112 177.4
[M+K]+ 315.12046 167.9
[M+H-H2O]+ 259.15456 158.8
[M+HCOO]- 321.15550 177.4
[M+CH3COO]- 335.17115 194.4
[M+Na-2H]- 297.13197 163.1
[M]+ 276.15675 164.7
[M]- 276.15785 164.7
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