CID 53831690

Schembl5908015

Structural Information

Molecular Formula
C10H18O7
SMILES
CC(C)(C)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C10H18O7/c1-10(2,3)17-9-6(13)4(11)5(12)7(16-9)8(14)15/h4-7,9,11-13H,1-3H3,(H,14,15)/t4-,5-,6+,7-,9?/m0/s1
InChIKey
GCXCPPYOGCFUST-UBQDNYDRSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

250.10526 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.112536 152.5
[M+Na]+ 273.094478 158.2
[M-H]- 249.097984 151.5
[M+NH4]+ 268.139083 166.0
[M+K]+ 289.068418 158.7
[M+H-H2O]+ 233.102520 148.1
[M+HCOO]- 295.103461 164.4
[M+CH3COO]- 309.119111 185.8
[M+Na-2H]- 271.079926 153.9
[M]+ 250.10471142 151.6
[M]- 250.10580858 151.6
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