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
4
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 204.1
[M+Na]+ 559.14812 203.9
[M-H]- 535.15162 196.4
[M+NH4]+ 554.19272 203.0
[M+K]+ 575.12206 203.2
[M+H-H2O]+ 519.15616 199.0
[M+HCOO]- 581.15710 205.7
[M+CH3COO]- 595.17275 210.6
[M+Na-2H]- 557.13357 228.7
[M]+ 536.15835 197.7
[M]- 536.15945 197.7
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