CID 53477911

1,4-beta-d-glucan

Structural Information

Molecular Formula
C18H32O18
SMILES
C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@]2([C@@H](O[C@@H]([C@H]([C@@H]2O)O)O[C@]3([C@@H](O[C@@H]([C@H]([C@@H]3O)O)O)CO)O)CO)O)O)O)O)O
InChI
InChI=1S/C18H32O18/c19-1-4-7(22)8(23)9(24)15(32-4)35-18(31)6(3-21)34-16(11(26)13(18)28)36-17(30)5(2-20)33-14(29)10(25)12(17)27/h4-16,19-31H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m0/s1
InChIKey
LRQOQMWIEDQCHM-XCJASTIHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

651
Patents

536.1589 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16618 208.6
[M+Na]+ 559.14812 206.9
[M+NH4]+ 554.19272 207.2
[M+K]+ 575.12206 213.4
[M-H]- 535.15162 199.6
[M+Na-2H]- 557.13357 226.1
[M]+ 536.15835 204.9
[M]- 536.15945 204.9
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

patents stripe