CID 86289642

Ascr#11

Structural Information

Molecular Formula
C10H18O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC(=O)O)O)O
InChI
InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7-,8-,10-/m1/s1
InChIKey
VQZVOFZWXBQLCG-MGPZHUSASA-N
Compound name
(3R)-3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

234.11034 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11762 150.8
[M+Na]+ 257.09956 155.6
[M-H]- 233.10306 150.7
[M+NH4]+ 252.14416 165.3
[M+K]+ 273.07350 156.1
[M+H-H2O]+ 217.10760 145.6
[M+HCOO]- 279.10854 164.7
[M+CH3COO]- 293.12419 185.4
[M+Na-2H]- 255.08501 150.9
[M]+ 234.10979 149.8
[M]- 234.11089 149.8
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