CID 69607982

Schembl5922264

Structural Information

Molecular Formula
C10H18O7
SMILES
CCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C10H18O7/c1-2-3-4-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)/t5-,6-,7+,8-,10?/m0/s1
InChIKey
URUUTUFAIZAMFP-NMLRKWPISA-N
Compound name
(2S,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.10526 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11254 153.3
[M+Na]+ 273.09448 158.6
[M-H]- 249.09798 152.0
[M+NH4]+ 268.13908 166.7
[M+K]+ 289.06842 158.4
[M+H-H2O]+ 233.10252 148.0
[M+HCOO]- 295.10346 166.7
[M+CH3COO]- 309.11911 186.0
[M+Na-2H]- 271.07993 153.6
[M]+ 250.10471 153.0
[M]- 250.10581 153.0
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