CID 54758621

Agarotriose

Structural Information

Molecular Formula
C18H30O15
SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H30O15/c19-1-4-7(21)9(23)10(24)17(30-4)32-13-6-3-28-15(13)12(26)18(31-6)33-14-8(22)5(2-20)29-16(27)11(14)25/h4-27H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11-,12+,13-,14+,15+,16-,17+,18+/m1/s1
InChIKey
VPMAFOPPEUEPNR-YFARQLEDSA-N
Compound name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5S,8R)-4-hydroxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

486.15848 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.165756 213.7
[M+Na]+ 509.147698 211.9
[M-H]- 485.151204 205.3
[M+NH4]+ 504.192303 212.5
[M+K]+ 525.121638 219.1
[M+H-H2O]+ 469.155740 209.8
[M+HCOO]- 531.156681 214.9
[M+CH3COO]- 545.172331 219.5
[M+Na-2H]- 507.133146 232.5
[M]+ 486.15793142 208.6
[M]- 486.15902858 208.6
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

patents stripe