CID 91855034

Refchem:881529

Structural Information

Molecular Formula
C18H32O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@@H]([C@@H](OC([C@H]3O)O)C)O)CO)O)O)O)O
InChI
InChI=1S/C18H32O14/c1-4-7(20)10(23)11(24)17(29-4)32-15-9(22)6(3-19)30-18(13(15)26)31-14-8(21)5(2)28-16(27)12(14)25/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8+,9-,10+,11+,12-,13+,14+,15-,16?,17-,18+/m0/s1
InChIKey
JUZCTRWLASLKLG-PTIVJGTMSA-N
Compound name
(3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1792 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.186476 211.0
[M+Na]+ 495.168418 210.9
[M-H]- 471.171924 202.6
[M+NH4]+ 490.213023 210.0
[M+K]+ 511.142358 210.7
[M+H-H2O]+ 455.176460 204.6
[M+HCOO]- 517.177401 212.5
[M+CH3COO]- 531.193051 229.4
[M+Na-2H]- 493.153866 234.6
[M]+ 472.17865142 207.6
[M]- 472.17974858 207.6
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.