CID 44202063

Ascr#5

Structural Information

Molecular Formula
C9H16O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCC(=O)O)O)O
InChI
InChI=1S/C9H16O6/c1-5-6(10)4-7(11)9(15-5)14-3-2-8(12)13/h5-7,9-11H,2-4H2,1H3,(H,12,13)/t5-,6+,7+,9+/m0/s1
InChIKey
RYYMJVGKZLQYPG-YYWONIAYSA-N
Compound name
3-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

75
Patents

220.09468 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10196 146.2
[M+Na]+ 243.08390 151.7
[M-H]- 219.08740 146.1
[M+NH4]+ 238.12850 161.3
[M+K]+ 259.05784 151.8
[M+H-H2O]+ 203.09194 141.0
[M+HCOO]- 265.09288 161.4
[M+CH3COO]- 279.10853 181.4
[M+Na-2H]- 241.06935 148.0
[M]+ 220.09413 145.5
[M]- 220.09523 145.5
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