CID 25201084

Galactopinitol a

Structural Information

Molecular Formula
C13H24O11
SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1
InChIKey
WFSVEMFCPALUBB-GDYURJOXSA-N
Compound name
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

35
Patents

356.13187 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.139146 176.9
[M+Na]+ 379.121088 180.4
[M-H]- 355.124594 173.6
[M+NH4]+ 374.165693 183.2
[M+K]+ 395.095028 180.5
[M+H-H2O]+ 339.129130 170.8
[M+HCOO]- 401.130071 181.3
[M+CH3COO]- 415.145721 202.8
[M+Na-2H]- 377.106536 172.3
[M]+ 356.13132142 173.4
[M]- 356.13241858 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.